Package Details: gromacs-5.1-complete-charmm36 201811-1

Git Clone URL: https://aur.archlinux.org/gromacs-5.1-complete-charmm36.git (read-only)
Package Base: gromacs-5.1-complete-charmm36
Description: CHARMM36 force field in GROMACS format.
Upstream URL: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
Licenses: GPL
Submitter: hseara
Maintainer: hseara
Last Packager: hseara
Votes: 1
Popularity: 0.000000
First Submitted: 2016-10-03 15:46
Last Updated: 2019-01-27 17:31

Latest Comments

hseara commented on 2018-04-30 12:40

Important NOTE!!

"Changes since November 2016 include the addition of more lipid residues and parameters, NAD and polyphosphates, metals, silicates, and the ability of the user to choose between C36 and C36m for protein simulations via the GROMACS "define" mechanism:

define = -DUSE_OLD_C36 The C36m parameter set is recommended for all protein simulations, but the ability to toggle between old and new parameter sets may be useful in the case of force field comparisons."

from http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs