[gmx-users] generating a tpr

Justin Lemkul jalemkul at vt.edu
Thu Sep 28 02:23:02 CEST 2017

On 9/24/17 2:50 PM, Tomek Stępniewski wrote:
> Hi,
> As I understand this is a commond problem, but perhaps somebody has found a
> novel solutions,
> I have a pdb, and a full set of forcefields, but in charmm format (rtf
> files) as well as the corrseponding paramterer files (prm files) and the
> pdb and psf files,
> does anybody know of an easy way to generate a tpr files using the obtained
> data?

Best bet is CHARMM-GUI.


It will re-create your PSF but will generate inputs for pretty much any software.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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