[gmx-users] GPU problem

[Justin Lemkul]

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

-- 
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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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