jalemkul at vt.edu
Mon Feb 3 20:08:08 CET 2014
On 2/3/14, 2:03 PM, nafas wrote:
> thanks for your help.
> I think charmm force field imust use.but i dont know who can i found its files ?
The full CHARMM36 force field in Gromacs format can be obtained from
> On Monday, February 3, 2014 9:19 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 2/3/14, 12:30 PM, nafas wrote:
> > Hi
> > I am tring with mixture pope/popg for simulatie membrane bacteria that i use
> of gromos53a6 force field.
> > what force field should i use?charmm force field?
> What does your scrutiny of the literature tell you? Which force field succeeds
> in the most meaningful ways?
> > in program have been used pope.itp ,popg.itp, .....files .
> > I want to run grompp command but give afatall error:not found NH3L atomtype.
> > grompp -f minim.mdp -c ......gro -p ....top -o em.tpr
> > I dont know what is problem?
> You have not constructed the force field correctly. Without significantly more
> detail, there's nothing useful to suggest beyond a thorough read through Chapter
> 5 of the manual.
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> 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 <mailto:jalemkul at outerbanks.umaryland.edu> |
> (410) 706-7441
Justin A. Lemkul, Ph.D.
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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