[gmx-users] Re: Atomtype OWT3 not found during EM step

Justin Lemkul jalemkul at vt.edu
Thu Jul 11 19:15:32 CEST 2013

On 7/11/13 11:47 AM, juganta wrote:
> Thanks Justin for your information. But I got those lines in /gromacs
> 4.5.5/top/tip3p.itp  --
> #ifdef _FF_GROMACS
> #include "gmx.ff/tip3p.itp"
> #endif
> #ifdef _FF_GROMOS96
> #include "gromos43a1.ff/tip3p.itp"
> #endif
> #ifdef _FF_OPLS
> #include "oplsaa.ff/tip3p.itp"
> #endif
> I thought I can use tip3p.itp with G43a1 forcefield, becasue of the 2nd
> condition.
> Let me clear it.

The second #ifdef just means it's possible to #include the TIP3P topology. 
There's lots of generic constructs like this throughout the Gromacs file system. 
  Just because this statement is present doesn't necessarily mean that it was 
ever intended to be used, or more to the point, that it should ever be used.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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