[gmx-users] CHARMM or AMBETR forcefield for methylated glutamine and glutamic acid.
jalemkul at vt.edu
Thu Feb 7 19:48:05 CET 2019
On 2/6/19 9:38 AM, Gyorgy Hantal wrote:
> I think you should be able to do that if there are (and I think there
> should be) corresponding entries in the chramm/amber rtp file.
Neither AMBER nor CHARMM has methylated glutamine.
> If this sounds alien to you, try find out what is the way to generate
> topologies from a residue database (e.g. gromacs manual or tutorials).
> Hope this sounds sensible.
One could likely import parameters from N-methylacetamide for me-Gln,
but this approach would of course have to be validated, which will
require QM calculations for either of those force fields. That's a
decidedly non-GROMACS issue at that point.
Justin A. Lemkul, Ph.D.
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