FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules.

ABSTRACT: Accurate force-field (FF) parameters are key to reliable prediction of properties obtained from molecular modeling (MM) and molecular dynamics (MD) simulations. With ever-widening applicability of MD simulations, robust parameters need to be generated for a wider range of chemical species. The CHARMM General Force Field program (CGenFF, https://cgenff.umaryland.edu/) is a tool for obtaining initial parameters for a given small molecule based on analogy with the available CGenFF parameters. However, improvement of these parameters is often required and performing their optimization remains tedious and time consuming. In addition, tools for optimization of small molecule parameters in the context of the Drude polarizable FF are not yet available. To overcome these issues, the FFParam package

SUBMITTER: Kumar A 

PROVIDER: S-EPMC7323454 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature