[gmx-users] Convert gro into psf

Justin Lemkul jalemkul at vt.edu
Tue May 10 11:46:45 CEST 2016

GROMACS tools do not read or write PSF.  If you want to use NAMD, there are 
other forums for that (namely, their mailing list).  You can generate the PSF 


On 5/9/16 11:23 PM, Roshan Shrestha wrote:
> I am extremely sorry that I did not provide full command, the command is-
> gmx pdb2gmx -f 6pti.pdb -o bpti.gro -p topol.top -ignh -v where I chose
> charmm27 for force field and tip3p for water model.
> On 10 May 2016 8:39 am, "Roshan Shrestha" <roshanpra at gmail.com> wrote:
>> Is it possible to convert .gro file into. psf file ?
>> I am finding it tough to create psf file for 6pti.pdb using NAMD. So, Can
>> I convert say bpti.gro into bpti.psf where I produced bpti.gro using
>> command gmx pdb2gmx -f 6pti.pdb -o bpti.gro -p


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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