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<div>Thanks, thats exact what I was looking for.</div>
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<div>Stephan</div>
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<div style="margin:0 0 10px 0;"><b>Gesendet:</b> Dienstag, 04. Juni 2013 um 22:28 Uhr<br/>
<b>Von:</b> "Justin Lemkul" <jalemkul@vt.edu><br/>
<b>An:</b> "Discussion list for GROMACS users" <gmx-users@gromacs.org><br/>
<b>Betreff:</b> Re: [gmx-users] GPU problem</div>
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On 6/4/13 3:52 PM, lloyd riggs wrote:<br/>
> Dear All or anyone,<br/>
> A stupid question. Is there an script anyone knows of to convert a 53a6ff from<br/>
> .top redirects to the gromacs/top directory to something like a ligand .itp?<br/>
> This is usefull at the moment. Example:<br/>
> [bond]<br/>
> 6 7 2 gb_5<br/>
> to<br/>
> [bonds]<br/>
> ; ai aj fu c0, c1, ...<br/>
> 6 7 2 0.139 10800000.0 0.139 10800000.0 ; C CH<br/>
> for everything (a protein/DNA complex) inclusive of angles, dihedrials?<br/>
> Ive been playing with some of the gromacs user supplied files, but nothing yet.<br/>
<br/>
Sounds like something grompp -pp should take care of.<br/>
<br/>
-Justin<br/>
<br/>
--<br/>
========================================<br/>
<br/>
Justin A. Lemkul, Ph.D.<br/>
Research Scientist<br/>
Department of Biochemistry<br/>
Virginia Tech<br/>
Blacksburg, VA<br/>
jalemkul[at]vt.edu | (540) 231-9080<br/>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br/>
<br/>
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