[gmx-users] Dismantling the methyl group
tsjerkw at gmail.com
Mon Jul 2 12:55:28 CEST 2007
Gromacs only handles the methyl as a single particle if you tell it
to, i.e. by taking a united atom force field like GROMOS. You can use
OPLS/Amber in stead. Of course you can add the hydrogens based on an
ideal geometry for each frame, but I think you'll miss part of the
points of generating structures for electronic calculations in that
On 7/2/07, Jussi Lehtola <jussi.lehtola at helsinki.fi> wrote:
> I've run into problems with simulating a methanol - water system. My
> purpose is to do an electronic structure calculation for configurations
> generated with Gromacs, however the thing is that Gromacs handles the
> methyl group as a single unit whereas I need the coordinates of the
> carbon and of the three hydrogens for the quantum mechanic computations.
> Is there any simple way to put the hydrogens in place using Gromacs, or
> do I need to program a way myself?
> Mr. Jussi Lehtola
> Research Assistant
> Division of Theoretical Physics / Division of High Energy Physics
> IT services
> Department of Physical Sciences
> University of Helsinki
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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