[gmx-users] Converting top or tpr to psf

Justin Lemkul jalemkul at vt.edu
Thu Jan 11 14:08:59 CET 2018

On 1/10/18 9:47 PM, jamesmkrieger at gmail.com wrote:
> Hi,
> Does anyone have any experience with creating a psf file from a gromacs topology? I have a collaborator who uses NAMD and they are going to analyse some of my gromacs simulations together with some of their simulations but need psf files to do that.

I have a script that does this for very simple cases (e.g. full 
topology, no #include statements, also doesn't convert stuff like CMAP) 
that I can send you if you like. But if the system is simple enough, one 
can easily generate the PSF in CHARMM, CHARMM-GUI, VMD, etc.



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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