24. History

- Calculation\XLOGP2.

calculate the logP by XLOGP V2 method.


- Database\SMILES to database.c

convert a file containing SMILES strings to a database.


- Docking\PLANTS\Rescore ChemPlp.c
- Docking\PLANTS\Rescore Plp.c

- Docking\PLANTS\Rescore Plp95.c

evaluate ligand - receptor interactions by different PLANTS scoring functions.


- Docking\Vina\Docking.c

Vina graphic interface.


- Docking\Vina\Ligand.c

prepare the ligand to be docked by Vina.


- Docking\Vina\Receptor.c

prepare the receptor to be docked by Vina.


- Docking\Vina\Virtual screening.c

complete easy-to-use virtual screening system based on Vina.


- Docking\X-Score.c

evaluate ligand - receptor interactions by X-Score.


- Interaction surface\CHARMM interaction surface.c

show the ligand-receptor interaction surface using the CHARMM force field.


- Interaction surface\Lipophilic interaction surface.c

show the ligand-receptor lipophilic interaction surface.


- Interaction surface\MEP interaction surface.c

show the ligand-receptor electrostatic interaction surface).


- Interaction surface\MLPInS color ramp.c

normalize the color ramp of surfaces calculated by MLPInS interaction surfaces.c


- Interaction surface\MLPInS interaction surfaces.c

show the ligand-receptor MLPInS interaction surface


- Movie\Sec. structure anim.c

create a movie changing the secondary structure.


- QSAR\Automatic linear regression.c

generate all possible regression models.


- QSAR\Linear regression.c

perform multiple linear regressions.


- Trajectory\DCD fix for VMD.c

patch buggy DCD files generated by pre-3.0.0 VEGA ZZ releases.

- New batch files: Namd.cmd (NAMD command line interface), NamdClean.cmd (clean the directory removing useless files and keeping NAMD results), NamdMulti.cmd (perform multiple NAMD calculations considering all input files in a given directory).
- AutoDock 4 and AutoGrid 4 were compiled by gcc 4.6.3 for x86 and x64 Windows with a significant performance improvement (from 2 to 3 time faster than the previous build made by gcc 3.4.5).
- AutoDock Vina 32 and 64 bit version built by gcc 4.6.3 are now included in the package. Vina 64 bit is up to two time faster than the original 32 bit version.
- gcc and gfortran 4.6.3 were used to update both 32 and 64 bit executables (AMMP, ChemSol2, ESCHER NG, Fpocket, HyperDrive, InChI, Mopac7, Predator, PropKa, VEGA command line).
- Updated gl2ps library to 1.3.6.
- Updated InChI library to 1.03.
- Updated REBOL to 2.7.8.
- VEGA ZZ in now compiled by RAD Studio XE.
- Support of Wine emulation layer discontinued.
- VEGA command line for Linux includes binaries for both x86 (32 bit) and x64 (64 bit) operating systems in a unique package. Now, the same package contains also: AMMP, ESCHER NG, GriDock, Mopac 7 and SQLite.