Charmmfsw pair_style and GPU acceleration


Many MD users prepare their input files using “Charmm-GUI” and since charmm-GUI gives force field parameters based on the latest version of charmm (charmm36m) and charmmfsw pair style (in addition, in the lammps manual it’s suggested to use the newer styles), I wonder if there is any solution for accelerating the dynamics for this kind of input files. (Except waiting for a new version of lammps!)

In my case, I can benefit from many GPUs to speed up the simulation but for this pair style is not possible…

E.g. Is it safe to change pair style to “pair_style lj/charmm” to equilibrate the system and switch to “pair_style lj/charmmfsw” afterward?


That is a question you need to ask the CHARMM folks.

@saeid as of the latest LAMMPS Feature Release (7 February 2024),

pair style lj/charmmfsw/coul/long
dihedral style charmmfsw

are now part of KOKKOS package. see PR 4030 for details.

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