[gmx-users] generating a tpr

[Justin Lemkul]

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.

http://charmm-gui.org/?doc=input/mdsetup

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

-Justin

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

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