[gmx-users] Simulating Multiple Solute Particles
jalemkul at vt.edu
Tue Nov 4 13:45:52 CET 2014
On 11/4/14 12:45 AM, Nathan K Houtz wrote:
> Thanks for your reply. However, I'm still confused. I thought that the command:
> #include "oplsaa.ff/tip3p.itp"
> is a call to the opls-aa force field. If this is not the correct way to include the force field parameters, how should I do that?
That line does not call a force field, it calls a topology for TIP3P, which
makes use of OPLS-AA parameters (well, more correctly TIP3P parameters as
translated into OPLS-AA atom types and functional form). Your options are
either (1) #include "oplsaa.ff/forcefield.itp" at the start of the topology and
remove the [defaults] directive in your TETR topology or (2) translate TIP3P
into atom types that are self-contained in your topology.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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