Aw: Re: [gmx-users] GPU problem

[lloyd riggs]

 

Thanks, thats exact what I was looking for.

 

Stephan

Gesendet: Dienstag, 04. Juni 2013 um 22:28 Uhr
Von: "Justin Lemkul" <jalem...@vt.edu>
An: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Betreff: Re: [gmx-users] GPU problem

On 6/4/13 3:52 PM, lloyd riggs wrote:
> Dear All or anyone,
> A stupid question. Is there an script anyone knows of to convert a 53a6ff from
> .top redirects to the gromacs/top directory to something like a ligand .itp?
> This is usefull at the moment. Example:
> [bond]
> 6 7 2 gb_5
> to
> [bonds]
> ; ai aj fu c0, c1, ...
> 6 7 2 0.139 10800000.0 0.139 10800000.0 ; C CH
> for everything (a protein/DNA complex) inclusive of angles, dihedrials?
> Ive been playing with some of the gromacs user supplied files, but nothing yet.

Sounds like something grompp -pp should take care of.

-Justin

--
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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