[gmx-users] Old charmm force field
jalemkul at vt.edu
Wed Feb 5 00:10:52 CET 2014
On 2/4/14, 5:46 PM, Mark Abraham wrote:
> IIRC 19 had only protein and same as 27!
CHARMM19 did indeed have only protein parameters, but CHARMM27 isn't actually a
protein force field, it's nucleic acids :) CHARMM19 is united-atom, while all
of the more recent versions of the force field (CHARMM22, CHARMM22+CMAP, and
CHARMM36) are all-atom. What people refer to as CHARMM27 includes CHARMM22
protein parameters, so in this respect, CHARMM22 and CHARMM27 are equivalent
with respect to proteins.
There are several versions of a script call charmm2gromacs.py floating around on
the web. These are designed to convert CHARMM RTF and PRM files into a suitable
Gromacs-format force field directories.
> On Feb 4, 2014 8:55 PM, "Sanku M" <msanku65 at yahoo.com> wrote:
>> I need to reproduce a simulation result which had been performed using a
>> very old version of charmm forcefield (PARAMh19 forcefield). In order to
>> reproduce it correctly, I would like to use same forcefield that had been
>> used there.
>> I wonder whether there is any gromacs version of this old charmm
>> forcefield? If not, is there any any existing script which can convert the
>> charmm forcefield to gromacs format?
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Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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