[gmx-users] Simulating Multiple Solute Particles

Justin Lemkul 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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