[gmx-users] sep and tpo
jalemkul at vt.edu
Thu Feb 4 15:19:10 CET 2016
On 2/4/16 9:06 AM, Mehreen Jan wrote:
> i just make changes in gromacs 4.5.5>share>top>gromacs43a1.ff
> step of command i performed :
>> pdb2gmx -f protein.pdb -p protein.top -o protein.gro
>> from list select the force field
>> select 9 which is GROMOS96 43a1 force field
>> select the water model:
>> 1 SPC simple point charge
>> then error message
>> fatal error:
>> residue SEP /TPO not found in residue topology database
Clearly this isn't working and you're not making the right changes (or you don't
have sufficient permissions to alter those files).
I'm not going to continue to repeat myself with the same advice. If you want
free help, take the suggestions you've been given. The force field you need is
already built. Use it.
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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