Force Field Fitting Toolkit
This work was supported in part by the National Science Foundation through award 00-76306
Force field fitting toolkit consists of four independent codes
- Code for fitting partial charges and atomic polarizabilities in order to represent electrostatic potential around a molecule and molecular polarizability obtained from ab initio quantum chemistry calculations.
- Code for titting torsional, bending and bonding potentials.
- Code for fitting nonbonded part of the force fields (without geometry optimization).
- Code for fitting nonbonded part of the force fields (including geometry optimization).(coming soon)
"Force Field Fitting Toolkit Manual" (pdf format) briefly describes the forms of force fields, which could be developed using this toolkit, followed by description of the first two toolkits.
Please send questions to Oleg.Borodin@utah.edu