CHARMM36m
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The current CHARMM36 ports for GROMACS correspond to the July 2021 toppar update. A significant addition is the presence of second set of files that include lipid parameters optimized to be used with the LJ long-range dispersion correction (ljpme, Yu et al., doi: 10.1021/acs.jctc.0c01326). Note that ljpme may be used with the remainder of the additive CHARMM force field along with the lipids. Additional changes since July 2020 include new non-standard amino acids, and extensions to CGenFF version 4.6.
The July 2021 update to the port includes the ability to use scaled water-protein interactions as was done in the CHARMM36m validation (with ε = -0.1 kcal/mol on H atoms); water-water interactions are at normal strength via the use of NBFIX. This feature is invoked by using the following keyword in the .mdp file:
charmm36-jul2021.ff.tgz
charmm36_ljpme-jul2021.ff.tgz
CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a both a set of force fields and a software package for molecular dynamics simulations and analysis. Includes united atom (CHARMM19) and all atom (CHARMM22, CHARMM27, CHARMM36) force fields . The CHARMM27 force field has been ported to GROMACS and is officially supported as of version 4.5. CHARMM36 force field files can be obtained from the MacKerell lab website , which regularly produces up-to-date CHARMM force field files in GROMACS format.
For using CHARMM36 in GROMACS 5.0 and newer, please use the following settings in the mdp file:
Note that dispersion correction should be applied in the case of lipid monolayers, but not bilayers.
Please also note that the switching distance is a matter of some debate in lipid bilayer simulations, and it is dependent to some extent on the nature of the lipid. Some studies have found that an 0.8-1.0 nm switch is appropriate, others argue 0.8-1.2 nm is best, and yet others stand by 1.0-1.2 nm. The user is cautioned to thoroughly investigate the force field literature for their chosen lipid(s) before beginning a simulation!
Anyone using very old versions of GROMACS may find this script useful:
CHARMM to GROMACS - perl scripts intended to facilitate calculations using GROMACS programs and CHARMM forcefields (needed for GROMACS versions < 4.5). ( link )
NA: SOD
CL: CLA
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