[gmx-users] Using specbond.dat in pdb2gmx
jalemkul at vt.edu
Wed Jun 18 22:58:24 CEST 2014
On 6/18/14, 4:53 PM, Matthew Stancea wrote:
>>> After editing the pdb only in the area of the names of the atoms (such as HB3), I was able to generate a topol.top file with a bond between the first nitrogen and the last carbon. However, I still have 2 too many hydrogens on the first nitrogen and 1 too many oxygens on the last carbon.
>> You need to be using -ter and choosing "None" for both termini, otherwise the
> default behavior takes over and pdb2gmx builds ionized termini. You don't have
> free termini, so you have to take control of pdb2gmx.
> I used the command "pdb2gmx_mpi -ff amber99sb -water tip3p -f 1NB1.pdb -o conf.gro -p topol.top -i posre.itp -inter -ter
> " and was asked about the protonation states for two of the residues, but I was not asked about the termini.
Ah, because it's Amber. Amber force fields are special and have specific
nomenclature that signifies N- and C-termini, so they automatically get built.
Changing the residue names by removing the N and C prefixes should fix things.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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
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