Charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS.

ABSTRACT: CHARMM is one of the most widely used biomolecular force fields. Although developed in close connection with a dedicated molecular simulation engine of the same name, it is also usable with other codes. GROMACS is a well-established, highly optimized, and multipurpose software for molecular dynamics, versatile enough to accommodate many different force field potential functions and the associated algorithms. Due to conceptional differences related to software design and the large amount of numeric data inherent to residue topologies and parameter sets, conversion from one software format to another is not straightforward. Here, we present an automated and validated means to port the CHARMM force field to a format read by the GROMACS engine, harmonizing the different capabilities of the two

SUBMITTER: Wacha AF 

PROVIDER: S-EPMC10369483 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature