12.2 ChemSol - Calculation of solvation free energy

 

12.2.1 Introduction

From the manual of ChemSol 2.1 software: program ChemSol is designed for the calculations of solvation free energies using Langevin Dipoles (LD) solvation model, in which the solvent is approximated by polarizable dipoles fixed on a cubic grid. The implementation and parametrization for aqueous solution were described in the paper "Langevin Dipoles Model for Ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes, and Conformational Analysis in Aqueous Solution"1. The ChemSol 1.0 and 1.1 programs were used in studies of the chemical reactivity2-4, binding5, and conformational flexibility6 in aqueous solution. The extension of the predictive capabilities of the LD model to hydration entropies has been implemented in the 2.0 and 2.1 versions of the program7.

  1. Florián, J.; Warshel, A. J. Phys. Chem. B 1997, 101, 5583.
  2. Florián, J.; Warshel, A. J. Am. Chem. Soc. 1997, 119, 5473.
  3. Florián, J.; Warshel, A. J. Phys. Chem. B 1998, 102, 719.
  4. Florián, J.; Ĺqvist, J.; Warshel, A. J. Am. Chem. Soc. 1998, 120, 11524 .
  5. Florián, J.; Sponer, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 884 .
  6. Florián, J.; Strajbl, M.; Warshel, A. J. Am. Chem. Soc. 1998, 120, 7959.
  7. Florián, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 10282.

12.2.2 Usage

The ChemSol plug-in requires a pre-loaded molecule in the VEGA ZZ workspace with assigned atomic charges. For better results, it's strongly recommended to calculate the charges by ab-initio methods. To start the calculation of the solvation energy, select  Calculate ChemSol in main menu. The ChemSol 2.1 executables (Windows x86 and x64) included in the VEGA ZZ package, can manage molecule with less than 500 atoms. If the molecule in the workspace has more than 500 atoms, an error message is shown. The ChemSol output is redirected to the VEGA ZZ console: 

***********************************************************

CHEMSOL 2.1

Jan Florian and Arieh Warshel
University of Southern California
Los Angeles, 1999

***********************************************************



Solute : Vg128
Total charge for gas-phase solute: 1.00
Total charge for PCM solute : 1.00
Molecular weight (a.u.) : 112.00
Gas-phase transl. entropy (298dS): 10.06 kcal/mol


atom # x y z Q_pcm Q_gas atom_type rp VdWC6

1 -1.237 -1.000 0.000 -0.50 -0.50 9 2.65 0.50
2 -1.273 0.376 0.000 0.78 0.78 7 3.00 1.00
3 0.000 0.957 0.000 -0.60 -0.60 9 2.65 0.50
4 1.164 0.290 0.000 0.85 0.85 7 3.00 1.00
5 1.121 -1.131 0.000 -0.56 -0.56 7 3.00 1.00
6 -0.094 -1.715 0.000 0.24 0.24 7 3.00 1.00
7 -2.255 1.024 0.000 -0.52 -0.52 14 2.65 0.50
8 2.291 0.962 0.000 -0.94 -0.94 9 2.65 0.50
9 3.166 0.482 0.000 0.49 0.49 1 2.33 1.00
10 2.325 1.959 0.000 0.49 0.49 1 2.33 1.00
11 2.023 -1.706 0.000 0.26 0.26 1 2.64 1.00
12 -0.209 -2.782 0.000 0.18 0.18 1 2.64 1.00
13 -2.129 -1.453 0.000 0.40 0.40 1 2.33 1.00
14 -0.021 1.959 0.000 0.42 0.42 1 2.33 1.00

------------------------------------------------------------------------


Grid origin 0.548 -0.127 0.000

No of inner grid dipoles : 741
No of surface constrained dipoles : 211
Total number of Langevin dipoles : 1356
Noniterative lgvn energy (total,inner): -70.649 -64.196


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 881474 out of 2.500 A cutoff
pairs selected - 89443 within 6.100 A cutoff
pairs selected (long) - 551110 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -79.053 -75.435 -79.053
1 -50.833 -44.108 -41.801
2 -50.106 -41.356 -46.749
3 -51.389 -41.459 -48.111
4 -52.367 -41.753 -49.226
5 -53.064 -42.044 -49.989
6 -53.569 -42.303 -50.513
7 -53.945 -42.528 -50.879
8 -54.234 -42.722 -51.138
9 -54.462 -42.891 -51.319
10 -54.684 -43.064 -51.490
11 -54.885 -43.223 -51.636
12 -55.063 -43.365 -51.753
13 -55.217 -43.489 -51.841
14 -55.351 -43.598 -51.900
15 -55.466 -43.691 -51.930
16 -55.563 -43.771 -51.931
17 -55.643 -43.837 -51.902
18 -55.707 -43.889 -51.838

Elgvn = -55.707 Evdw = -5.760 -TdS_phobic = 0.000 -TdS_total = 3.869

------------------------------------------------------------------------

Grid origin 0.459 -1.045 -0.949

No of inner grid dipoles : 751
No of surface constrained dipoles : 197
Total number of Langevin dipoles : 1352
Noniterative lgvn energy (total,inner): -69.542 -63.951


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 878787 out of 2.500 A cutoff
pairs selected - 89276 within 6.100 A cutoff
pairs selected (long) - 549887 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -77.856 -75.109 -77.856
1 -50.172 -43.972 -41.078
2 -49.520 -41.333 -46.158
3 -50.879 -41.561 -47.599
4 -51.903 -41.937 -48.765
5 -52.624 -42.283 -49.556
6 -53.142 -42.582 -50.097
7 -53.524 -42.839 -50.474
8 -53.817 -43.060 -50.742
9 -54.045 -43.251 -50.932
10 -54.275 -43.450 -51.117
11 -54.485 -43.635 -51.282
12 -54.673 -43.802 -51.423
13 -54.839 -43.950 -51.539
14 -54.986 -44.083 -51.633
15 -55.116 -44.200 -51.705
16 -55.230 -44.304 -51.758
17 -55.330 -44.396 -51.791
18 -55.417 -44.477 -51.805
19 -55.492 -44.547 -51.801
20 -55.555 -44.607 -51.776

Elgvn = -55.555 Evdw = -5.706 -TdS_phobic = 0.000 -TdS_total = 3.779

------------------------------------------------------------------------

Grid origin 1.160 0.795 -0.721

No of inner grid dipoles : 750
No of surface constrained dipoles : 202
Total number of Langevin dipoles : 1349
Noniterative lgvn energy (total,inner): -67.945 -62.486


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 873762 out of 2.500 A cutoff
pairs selected - 88106 within 6.100 A cutoff
pairs selected (long) - 546697 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -75.751 -73.358 -75.751
1 -48.971 -43.134 -40.785
2 -48.524 -40.651 -45.247
3 -49.898 -40.836 -46.684
4 -50.948 -41.183 -47.866
5 -51.701 -41.513 -48.682
6 -52.252 -41.803 -49.249
7 -52.666 -42.055 -49.652
8 -52.987 -42.272 -49.943
9 -53.241 -42.461 -50.155
10 -53.501 -42.665 -50.366
11 -53.743 -42.858 -50.560
12 -53.961 -43.034 -50.731
13 -54.157 -43.192 -50.877
14 -54.331 -43.334 -51.000
15 -54.486 -43.462 -51.102
16 -54.624 -43.576 -51.184
17 -54.747 -43.678 -51.247
18 -54.856 -43.770 -51.293
19 -54.952 -43.851 -51.322
20 -55.037 -43.923 -51.334
21 -55.110 -43.986 -51.329
22 -55.173 -44.039 -51.306

Elgvn = -55.173 Evdw = -5.406 -TdS_phobic = 0.000 -TdS_total = 3.866

------------------------------------------------------------------------

Grid origin -0.452 -0.834 0.087

No of inner grid dipoles : 756
No of surface constrained dipoles : 194
Total number of Langevin dipoles : 1358
Noniterative lgvn energy (total,inner): -72.275 -66.108


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 887147 out of 2.500 A cutoff
pairs selected - 91275 within 6.100 A cutoff
pairs selected (long) - 556528 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -81.536 -77.392 -81.536
1 -52.109 -45.237 -42.529
2 -51.284 -42.620 -47.824
3 -52.569 -42.833 -49.137
4 -53.563 -43.185 -50.259
5 -54.282 -43.511 -51.044
6 -54.810 -43.792 -51.598
7 -55.207 -44.029 -51.995
8 -55.512 -44.229 -52.286
9 -55.752 -44.398 -52.500
10 -55.980 -44.565 -52.690
11 -56.183 -44.715 -52.854
12 -56.362 -44.846 -52.992
13 -56.517 -44.960 -53.104
14 -56.653 -45.060 -53.193
15 -56.771 -45.146 -53.261
16 -56.874 -45.220 -53.309
17 -56.962 -45.284 -53.339
18 -57.039 -45.339 -53.351
19 -57.103 -45.385 -53.345
20 -57.157 -45.422 -53.321

Elgvn = -57.157 Evdw = -5.670 -TdS_phobic = 0.000 -TdS_total = 3.836

------------------------------------------------------------------------

Grid origin -0.376 -0.530 0.055

No of inner grid dipoles : 760
No of surface constrained dipoles : 198
Total number of Langevin dipoles : 1361
Noniterative lgvn energy (total,inner): -71.535 -65.374


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 890242 out of 2.500 A cutoff
pairs selected - 92188 within 6.100 A cutoff
pairs selected (long) - 559510 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -81.240 -76.717 -81.240
1 -51.106 -43.958 -41.078
2 -50.334 -41.428 -46.998
3 -51.653 -41.688 -48.331
4 -52.658 -42.057 -49.460
5 -53.383 -42.391 -50.245
6 -53.915 -42.676 -50.796
7 -54.315 -42.913 -51.189
8 -54.622 -43.112 -51.473
9 -54.865 -43.279 -51.680
10 -55.095 -43.443 -51.862
11 -55.300 -43.590 -52.018
12 -55.478 -43.718 -52.144
13 -55.633 -43.827 -52.242
14 -55.767 -43.921 -52.314
15 -55.882 -44.000 -52.362
16 -55.980 -44.066 -52.385
17 -56.062 -44.120 -52.384
18 -56.130 -44.163 -52.358

Elgvn = -56.130 Evdw = -5.730 -TdS_phobic = 0.000 -TdS_total = 3.772

------------------------------------------------------------------------

Grid origin 1.007 -0.729 0.013

No of inner grid dipoles : 756
No of surface constrained dipoles : 196
Total number of Langevin dipoles : 1360
Noniterative lgvn energy (total,inner): -70.929 -64.754


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 889416 out of 2.500 A cutoff
pairs selected - 91494 within 6.100 A cutoff
pairs selected (long) - 558988 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -79.767 -75.902 -79.767
1 -50.966 -44.173 -41.545
2 -50.418 -41.705 -46.935
3 -51.778 -41.925 -48.357
4 -52.809 -42.274 -49.521
5 -53.553 -42.602 -50.325
6 -54.102 -42.888 -50.887
7 -54.519 -43.134 -51.290
8 -54.845 -43.345 -51.582
9 -55.107 -43.526 -51.794
10 -55.364 -43.713 -52.001
11 -55.598 -43.884 -52.185
12 -55.806 -44.037 -52.339
13 -55.989 -44.172 -52.467
14 -56.151 -44.291 -52.569
15 -56.294 -44.395 -52.647
16 -56.420 -44.487 -52.703
17 -56.531 -44.567 -52.738
18 -56.627 -44.637 -52.751
19 -56.711 -44.697 -52.741
20 -56.783 -44.748 -52.707

Elgvn = -56.783 Evdw = -5.622 -TdS_phobic = 0.000 -TdS_total = 4.076

------------------------------------------------------------------------

Grid origin 0.502 0.389 0.041

No of inner grid dipoles : 749
No of surface constrained dipoles : 202
Total number of Langevin dipoles : 1356
Noniterative lgvn energy (total,inner): -72.015 -65.919


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 882993 out of 2.500 A cutoff
pairs selected - 90608 within 6.100 A cutoff
pairs selected (long) - 553283 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -80.967 -77.170 -80.967
1 -51.708 -44.921 -42.216
2 -51.015 -42.310 -47.602
3 -52.376 -42.540 -48.980
4 -53.415 -42.912 -50.140
5 -54.161 -43.259 -50.943
6 -54.707 -43.561 -51.500
7 -55.118 -43.819 -51.894
8 -55.435 -44.042 -52.177
9 -55.686 -44.234 -52.378
10 -55.932 -44.431 -52.569
11 -56.155 -44.613 -52.737
12 -56.353 -44.776 -52.878
13 -56.527 -44.921 -52.992
14 -56.679 -45.049 -53.081
15 -56.812 -45.163 -53.146
16 -56.928 -45.262 -53.189
17 -57.027 -45.350 -53.210
18 -57.113 -45.426 -53.210
19 -57.184 -45.491 -53.187

Elgvn = -57.184 Evdw = -5.616 -TdS_phobic = 0.000 -TdS_total = 3.997

------------------------------------------------------------------------

Grid origin -0.436 0.508 0.659

No of inner grid dipoles : 769
No of surface constrained dipoles : 197
Total number of Langevin dipoles : 1367
Noniterative lgvn energy (total,inner): -71.256 -65.330


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 898374 out of 2.500 A cutoff
pairs selected - 92985 within 6.100 A cutoff
pairs selected (long) - 566170 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -80.532 -76.618 -80.532
1 -50.974 -44.107 -41.073
2 -50.377 -41.671 -46.968
3 -51.724 -41.940 -48.345
4 -52.741 -42.324 -49.485
5 -53.478 -42.682 -50.275
6 -54.021 -42.993 -50.828
7 -54.434 -43.261 -51.223
8 -54.756 -43.491 -51.509
9 -55.013 -43.689 -51.716
10 -55.264 -43.889 -51.910
11 -55.492 -44.070 -52.080
12 -55.694 -44.232 -52.222
13 -55.873 -44.374 -52.336
14 -56.030 -44.499 -52.424
15 -56.168 -44.607 -52.487
16 -56.289 -44.702 -52.525
17 -56.393 -44.782 -52.539
18 -56.482 -44.850 -52.526
19 -56.557 -44.906 -52.485

Elgvn = -56.557 Evdw = -5.628 -TdS_phobic = 0.000 -TdS_total = 4.072

------------------------------------------------------------------------

Grid origin 0.171 0.843 -0.813

No of inner grid dipoles : 752
No of surface constrained dipoles : 192
Total number of Langevin dipoles : 1344
Noniterative lgvn energy (total,inner): -68.742 -63.198


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 868912 out of 2.500 A cutoff
pairs selected - 88974 within 6.100 A cutoff
pairs selected (long) - 546480 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.844 -74.140 -76.844
1 -49.776 -43.615 -40.911
2 -49.236 -41.083 -45.849
3 -50.605 -41.314 -47.293
4 -51.640 -41.693 -48.461
5 -52.377 -42.044 -49.261
6 -52.911 -42.349 -49.813
7 -53.310 -42.610 -50.202
8 -53.616 -42.834 -50.481
9 -53.856 -43.027 -50.682
10 -54.092 -43.223 -50.874
11 -54.307 -43.403 -51.044
12 -54.498 -43.564 -51.189
13 -54.666 -43.707 -51.309
14 -54.814 -43.834 -51.405
15 -54.944 -43.945 -51.478
16 -55.057 -44.042 -51.530
17 -55.156 -44.127 -51.560
18 -55.240 -44.201 -51.569
19 -55.312 -44.263 -51.556
20 -55.371 -44.314 -51.519

Elgvn = -55.371 Evdw = -5.562 -TdS_phobic = 0.000 -TdS_total = 3.852

------------------------------------------------------------------------

Grid origin 0.177 -1.115 -0.616

No of inner grid dipoles : 760
No of surface constrained dipoles : 201
Total number of Langevin dipoles : 1359
Noniterative lgvn energy (total,inner): -69.246 -63.696


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 887137 out of 2.500 A cutoff
pairs selected - 90276 within 6.100 A cutoff
pairs selected (long) - 556280 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -78.730 -74.790 -78.730
1 -50.027 -43.252 -41.119
2 -49.298 -40.848 -46.078
3 -50.541 -41.115 -47.344
4 -51.492 -41.491 -48.418
5 -52.176 -41.830 -49.165
6 -52.677 -42.120 -49.688
7 -53.055 -42.365 -50.063
8 -53.346 -42.572 -50.335
9 -53.577 -42.749 -50.533
10 -53.803 -42.929 -50.721
11 -54.009 -43.093 -50.888
12 -54.192 -43.240 -51.030
13 -54.354 -43.369 -51.148
14 -54.497 -43.483 -51.243
15 -54.623 -43.584 -51.319
16 -54.734 -43.673 -51.375
17 -54.833 -43.751 -51.413
18 -54.919 -43.819 -51.433
19 -54.994 -43.878 -51.436
20 -55.059 -43.928 -51.420
21 -55.114 -43.970 -51.386

Elgvn = -55.114 Evdw = -5.412 -TdS_phobic = 0.000 -TdS_total = 3.728

------------------------------------------------------------------------

Grid origin 1.283 0.790 -0.949

No of inner grid dipoles : 750
No of surface constrained dipoles : 203
Total number of Langevin dipoles : 1347
Noniterative lgvn energy (total,inner): -68.609 -63.370


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 870860 out of 2.500 A cutoff
pairs selected - 88485 within 6.100 A cutoff
pairs selected (long) - 544132 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.521 -74.476 -76.521
1 -49.185 -43.614 -40.683
2 -48.637 -41.046 -45.425
3 -49.993 -41.233 -46.847
4 -51.027 -41.581 -48.002
5 -51.765 -41.912 -48.792
6 -52.303 -42.205 -49.336
7 -52.706 -42.461 -49.715
8 -53.018 -42.685 -49.982
9 -53.265 -42.883 -50.167
10 -53.524 -43.102 -50.362
11 -53.768 -43.311 -50.543
12 -53.990 -43.504 -50.700
13 -54.190 -43.679 -50.832
14 -54.369 -43.837 -50.940
15 -54.528 -43.981 -51.025
16 -54.671 -44.111 -51.089
17 -54.797 -44.227 -51.131
18 -54.909 -44.332 -51.153
19 -55.007 -44.425 -51.154
20 -55.091 -44.508 -51.133
21 -55.164 -44.579 -51.090

Elgvn = -55.164 Evdw = -5.646 -TdS_phobic = 0.000 -TdS_total = 4.073

------------------------------------------------------------------------

Grid origin 1.062 -0.595 -0.573

No of inner grid dipoles : 750
No of surface constrained dipoles : 221
Total number of Langevin dipoles : 1366
Noniterative lgvn energy (total,inner): -67.741 -62.109


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 892814 out of 2.500 A cutoff
pairs selected - 88626 within 6.100 A cutoff
pairs selected (long) - 555462 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.075 -72.962 -76.075
1 -49.455 -43.061 -41.138
2 -48.900 -40.584 -45.603
3 -50.183 -40.762 -46.959
4 -51.168 -41.102 -48.067
5 -51.876 -41.428 -48.830
6 -52.396 -41.715 -49.358
7 -52.788 -41.963 -49.731
8 -53.093 -42.176 -49.996
9 -53.336 -42.362 -50.183
10 -53.581 -42.558 -50.375
11 -53.809 -42.743 -50.549
12 -54.013 -42.910 -50.697
13 -54.194 -43.059 -50.820
14 -54.356 -43.193 -50.920
15 -54.499 -43.312 -50.998
16 -54.625 -43.418 -51.056
17 -54.737 -43.513 -51.094
18 -54.836 -43.596 -51.112
19 -54.922 -43.670 -51.112
20 -54.997 -43.734 -51.093
21 -55.060 -43.789 -51.054

Elgvn = -55.060 Evdw = -5.286 -TdS_phobic = 0.000 -TdS_total = 4.006

------------------------------------------------------------------------

Grid origin 1.026 -0.375 0.114

No of inner grid dipoles : 752
No of surface constrained dipoles : 218
Total number of Langevin dipoles : 1365
Noniterative lgvn energy (total,inner): -68.761 -62.761


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 891950 out of 2.500 A cutoff
pairs selected - 89933 within 6.100 A cutoff
pairs selected (long) - 557318 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.929 -73.761 -76.929
1 -49.188 -42.869 -40.550
2 -48.704 -40.383 -45.488
3 -50.026 -40.525 -46.885
4 -51.021 -40.821 -48.009
5 -51.732 -41.107 -48.777
6 -52.251 -41.361 -49.307
7 -52.641 -41.580 -49.679
8 -52.944 -41.769 -49.941
9 -53.184 -41.932 -50.123
10 -53.426 -42.107 -50.301
11 -53.647 -42.271 -50.455
12 -53.843 -42.417 -50.577
13 -54.015 -42.545 -50.667
14 -54.163 -42.656 -50.723
15 -54.290 -42.750 -50.747
16 -54.397 -42.830 -50.737
17 -54.486 -42.895 -50.691

Elgvn = -54.486 Evdw = -5.556 -TdS_phobic = 0.000 -TdS_total = 3.795

------------------------------------------------------------------------

Grid origin 0.016 -0.142 0.266

No of inner grid dipoles : 752
No of surface constrained dipoles : 199
Total number of Langevin dipoles : 1351
Noniterative lgvn energy (total,inner): -67.604 -61.822


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 877012 out of 2.500 A cutoff
pairs selected - 88808 within 6.100 A cutoff
pairs selected (long) - 551184 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.572 -72.759 -76.572
1 -49.002 -42.205 -40.450
2 -48.392 -39.766 -45.150
3 -49.683 -39.984 -46.495
4 -50.657 -40.326 -47.603
5 -51.347 -40.637 -48.359
6 -51.845 -40.905 -48.879
7 -52.216 -41.133 -49.244
8 -52.500 -41.327 -49.505
9 -52.724 -41.493 -49.692
10 -52.945 -41.665 -49.870
11 -53.145 -41.823 -50.026
12 -53.323 -41.963 -50.157
13 -53.480 -42.087 -50.263
14 -53.617 -42.196 -50.347
15 -53.738 -42.292 -50.408
16 -53.844 -42.376 -50.448
17 -53.935 -42.448 -50.468
18 -54.014 -42.510 -50.466
19 -54.080 -42.562 -50.441

Elgvn = -54.080 Evdw = -5.442 -TdS_phobic = 0.000 -TdS_total = 3.640

------------------------------------------------------------------------

Grid origin 0.555 0.047 0.380

No of inner grid dipoles : 755
No of surface constrained dipoles : 206
Total number of Langevin dipoles : 1361
Noniterative lgvn energy (total,inner): -68.356 -62.697


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 889017 out of 2.500 A cutoff
pairs selected - 89469 within 6.100 A cutoff
pairs selected (long) - 556054 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.763 -73.743 -76.763
1 -49.419 -43.112 -40.830
2 -48.913 -40.667 -45.606
3 -50.236 -40.874 -46.969
4 -51.232 -41.227 -48.089
5 -51.942 -41.561 -48.854
6 -52.457 -41.856 -49.380
7 -52.843 -42.114 -49.748
8 -53.141 -42.338 -50.009
9 -53.378 -42.535 -50.193
10 -53.618 -42.744 -50.379
11 -53.841 -42.939 -50.548
12 -54.042 -43.118 -50.693
13 -54.221 -43.279 -50.816
14 -54.381 -43.424 -50.915
15 -54.524 -43.554 -50.995
16 -54.651 -43.672 -51.055
17 -54.764 -43.778 -51.096
18 -54.864 -43.873 -51.119
19 -54.952 -43.958 -51.125
20 -55.028 -44.033 -51.112
21 -55.094 -44.099 -51.081

Elgvn = -55.094 Evdw = -5.478 -TdS_phobic = 0.000 -TdS_total = 4.014

------------------------------------------------------------------------

Grid origin -0.071 -0.378 -0.243

No of inner grid dipoles : 754
No of surface constrained dipoles : 195
Total number of Langevin dipoles : 1348
Noniterative lgvn energy (total,inner): -68.249 -62.551


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 873650 out of 2.500 A cutoff
pairs selected - 89300 within 6.100 A cutoff
pairs selected (long) - 549673 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -76.970 -73.525 -76.970
1 -49.451 -42.918 -40.909
2 -48.854 -40.488 -45.614
3 -50.115 -40.687 -46.936
4 -51.077 -41.024 -48.024
5 -51.767 -41.339 -48.775
6 -52.272 -41.613 -49.299
7 -52.653 -41.846 -49.673
8 -52.947 -42.045 -49.945
9 -53.180 -42.215 -50.143
10 -53.411 -42.391 -50.333
11 -53.621 -42.554 -50.502
12 -53.809 -42.699 -50.647
13 -53.974 -42.828 -50.767
14 -54.120 -42.941 -50.865
15 -54.248 -43.040 -50.942
16 -54.361 -43.127 -50.999
17 -54.459 -43.203 -51.039
18 -54.545 -43.269 -51.060
19 -54.619 -43.325 -51.063
20 -54.682 -43.372 -51.048
21 -54.734 -43.411 -51.014

Elgvn = -54.734 Evdw = -5.460 -TdS_phobic = 0.000 -TdS_total = 3.721

------------------------------------------------------------------------

Grid origin 1.227 -0.765 0.003

No of inner grid dipoles : 748
No of surface constrained dipoles : 202
Total number of Langevin dipoles : 1358
Noniterative lgvn energy (total,inner): -71.369 -64.938


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 885764 out of 2.500 A cutoff
pairs selected - 90711 within 6.100 A cutoff
pairs selected (long) - 555290 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -79.549 -76.073 -79.549
1 -51.161 -44.512 -41.904
2 -50.654 -41.920 -47.148
3 -52.073 -42.104 -48.636
4 -53.144 -42.440 -49.843
5 -53.908 -42.759 -50.673
6 -54.465 -43.036 -51.248
7 -54.881 -43.273 -51.654
8 -55.201 -43.473 -51.943
9 -55.451 -43.642 -52.148
10 -55.691 -43.813 -52.338
11 -55.905 -43.968 -52.501
12 -56.091 -44.103 -52.633
13 -56.251 -44.220 -52.736
14 -56.389 -44.319 -52.812
15 -56.505 -44.403 -52.862
16 -56.604 -44.474 -52.887
17 -56.686 -44.532 -52.889
18 -56.752 -44.578 -52.867
19 -56.805 -44.613 -52.819

Elgvn = -56.805 Evdw = -5.736 -TdS_phobic = 0.000 -TdS_total = 3.986

------------------------------------------------------------------------

Grid origin 0.462 0.770 -0.417

No of inner grid dipoles : 755
No of surface constrained dipoles : 193
Total number of Langevin dipoles : 1357
Noniterative lgvn energy (total,inner): -69.383 -63.481


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 886116 out of 2.500 A cutoff
pairs selected - 90060 within 6.100 A cutoff
pairs selected (long) - 556280 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -78.584 -74.470 -78.584
1 -50.708 -43.725 -41.902
2 -49.973 -41.192 -46.584
3 -51.260 -41.416 -47.880
4 -52.268 -41.793 -48.992
5 -53.002 -42.145 -49.768
6 -53.546 -42.452 -50.310
7 -53.958 -42.716 -50.693
8 -54.279 -42.944 -50.966
9 -54.535 -43.142 -51.157
10 -54.791 -43.348 -51.347
11 -55.027 -43.541 -51.516
12 -55.238 -43.715 -51.659
13 -55.426 -43.870 -51.775
14 -55.592 -44.009 -51.866
15 -55.739 -44.131 -51.933
16 -55.868 -44.240 -51.978
17 -55.982 -44.335 -52.000
18 -56.081 -44.418 -52.000
19 -56.166 -44.490 -51.979
20 -56.238 -44.550 -51.935

Elgvn = -56.238 Evdw = -5.364 -TdS_phobic = 0.000 -TdS_total = 4.303

------------------------------------------------------------------------

Grid origin 1.019 -1.084 -0.836

No of inner grid dipoles : 763
No of surface constrained dipoles : 206
Total number of Langevin dipoles : 1368
Noniterative lgvn energy (total,inner): -68.555 -63.048


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 898337 out of 2.500 A cutoff
pairs selected - 90798 within 6.100 A cutoff
pairs selected (long) - 561527 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -78.496 -74.093 -78.496
1 -50.056 -43.008 -41.277
2 -49.233 -40.593 -46.017
3 -50.444 -40.862 -47.266
4 -51.398 -41.252 -48.336
5 -52.097 -41.604 -49.090
6 -52.617 -41.907 -49.624
7 -53.016 -42.163 -50.011
8 -53.329 -42.380 -50.296
9 -53.582 -42.566 -50.507
10 -53.835 -42.759 -50.716
11 -54.069 -42.937 -50.905
12 -54.279 -43.097 -51.069
13 -54.467 -43.240 -51.209
14 -54.635 -43.365 -51.327
15 -54.784 -43.477 -51.423
16 -54.917 -43.575 -51.500
17 -55.035 -43.662 -51.558
18 -55.140 -43.738 -51.599
19 -55.233 -43.804 -51.622
20 -55.314 -43.861 -51.627
21 -55.383 -43.908 -51.615
22 -55.443 -43.947 -51.584

Elgvn = -55.443 Evdw = -5.508 -TdS_phobic = 0.000 -TdS_total = 3.859

------------------------------------------------------------------------

Grid origin 0.746 -1.048 0.833

No of inner grid dipoles : 751
No of surface constrained dipoles : 208
Total number of Langevin dipoles : 1357
Noniterative lgvn energy (total,inner): -68.100 -62.591


Iterative LD calculation for the chosen grid

dipole pair list

total possible pairs - 883338 out of 2.500 A cutoff
pairs selected - 88521 within 6.100 A cutoff
pairs selected (long) - 550327 within 16.000 A cutoff
pairs selected (long) - 0 out of 16.000 A cutoff


Iteration Elgvn Elgvn_inner Elgvn-TdS_immob

0 -77.999 -73.587 -77.999
1 -50.360 -43.205 -42.023
2 -49.429 -40.663 -46.177
3 -50.581 -40.883 -47.356
4 -51.502 -41.262 -48.382
5 -52.173 -41.615 -49.099
6 -52.668 -41.921 -49.601
7 -53.044 -42.185 -49.956
8 -53.337 -42.412 -50.212
9 -53.573 -42.609 -50.395
10 -53.811 -42.814 -50.579
11 -54.033 -43.006 -50.746
12 -54.232 -43.179 -50.890
13 -54.411 -43.333 -51.009
14 -54.571 -43.471 -51.106
15 -54.713 -43.594 -51.181
16 -54.839 -43.704 -51.236
17 -54.950 -43.800 -51.271
18 -55.048 -43.885 -51.287
19 -55.133 -43.959 -51.282
20 -55.206 -44.023 -51.257

Elgvn = -55.206 Evdw = -5.514 -TdS_phobic = 0.000 -TdS_total = 3.950

------------------------------------------------------------------------
Final LD energies for different grids

Elgvn

1 -55.707
2 -55.555
3 -55.173
4 -57.157
5 -56.130
6 -56.783
7 -57.184
8 -56.557
9 -55.371
10 -55.114
11 -55.164
12 -55.060
13 -54.486
14 -54.080
15 -55.094
16 -54.734
17 -56.805
18 -56.238
19 -55.443
20 -55.206


lowest energy ---> -57.184
mean energy ---> -55.652
boltzmann <energies> ---> -56.724
for temperature ---> 300.0 K


Contributions to -TdS (kcal/mol)
Change in free-volume: 1.400
Hydrophobic : 0.000
Dipolar saturation : 3.910

------------------------------------------------------------------------

Estimation of the bulk energy using Born equation


Born radius equals - 16.25 A

molecular dipole (Debye) - 6.04
molecular charge - 1.00
Born monopole energy - -10.08
scaled Onsager dipole energy - 0.00

total bulk energy difference - -10.08

------------------------------------------------------------------------

FINAL RESULTS


*****************************
Langevin Dipoles Calculation
*****************************

Transfer of solute at 298K: GAS,1M -> WATER,1M (kcal/mol)

Langevin energy -55.65
-TdS 5.31
VdW energy -5.56
dBorn+dOnsager -10.08
Total dG -65.98



Molecule lgvn VdW -TdS Born dHsolv dGsolv
Vg128 -55.7 -5.6 5.3 -10.1 -71.3 -66.0

For more information about the output, see the ChemSol manual.