[gmx-users] question

Justin Lemkul jalemkul at vt.edu
Mon Feb 3 18:51:30 CET 2014

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 | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list