[gmx-users] problem with phosphorylated serine
jalemkul at vt.edu
Mon Nov 17 18:30:14 CET 2014
On 11/16/14 8:26 PM, Jayant James wrote:
> Hi !
> I downloaded the ffG43a1p.tar.gz
> <http://www.gromacs.org/@api/deki/files/12/=ffG43a1p.tar.gz> for
> simulations of phosphorylated serines (downloaded from
> http://www.gromacs.org/Downloads/User_contributions/Force_fields). Upon
> running the pdb2gmx command in gromacs version VERSION 4.5.4. I get this
> error (below). Well there is no "HISE" in the input pdb file. There is a
> SEP. So I thought I'd better get help from the GMX community. I also found
> that if I were to execute a pdb file without any phosphorylated serine the
> pdb2gmx runs all the way to the end and the gives the error message similar
> to one below.
You downloaded the wrong files. Note there is a specific version for 4.5 and
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
More information about the gromacs.org_gmx-users