[gmx-users] Atom Names or Atom Types in the force field paramerization
lara.bunte at yahoo.de
Mon May 14 20:34:19 CEST 2012
In my flamol.rtp file that I create in my force field order CHARMM27
----- Ursprüngliche Message -----
Von: Justin A. Lemkul <jalemkul at vt.edu>
An: Lara Bunte <lara.bunte at yahoo.de>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Gesendet: 20:32 Montag, 14.Mai 2012
Betreff: Re: [gmx-users] Atom Names or Atom Types in the force field paramerization
On 5/14/12 2:27 PM, Lara Bunte wrote:
> I saw that in my force field parametrization I wrote the atom names and not the atom types in the blocks like bonds, angles and so on.
In what file?
> Could this be a problem? Should I write the atom types in the blocks?
That depends on the answer to the question posed above, but likely if you
specified something you shouldn't have, there would have been a fatal error
somewhere along the way. The requirement of every file is exact, so there's no
room for the Gromacs programs to interpret what might or might not be present.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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