[gmx-users] Converting top or tpr to psf

[jamesmkrieger at gmail.com]

Thanks Justin. It’s two protein chains, water and NaCl but there are virtual sites and CMAP (charmm27 ff). I generated the full topology with grompp so yes please could I try your script. Would CHARMM-GUI or VMD be able to generate the CMAP?

Best wishes 
James 

> On Jan 11, 2018, at 8:08 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
>> 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
> 
> -- 
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> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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