Automatic Force Field generator

for bioelements: H, C, N, O

The program is designed to quickly generate accurate Force Fields for new organic substances.

The method is based on the classical AMBER/OPLS approach with the calibration of Lennard-Jones potentials for the experimental densities and heats of evaporation of liquids and with the determination of atomic partial charges in accordance with the electrostatic field surrounding the molecule.

The new scheme provides models of the quality that has not been reached in automated procedures yet.

Accuracy

Heat of evaporation of liquids.                 Free energy of hydration.

Heat of evaporation of liquids. Heat of evaporation of liquids.

MAE is 0.257 kcal/mol.                           MAE is 0.611 kcal/mol.

 

Force Field   ⚬   System requirements   ⚬  Installation   ⚬  Usage   ⚬  Examples

 

 

 

 

 

Software for


Examples

 

Manual