[gmx-users] GPU problem
jalemkul at vt.edu
Tue Jun 4 22:28:36 CEST 2013
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:
> 6 7 2 gb_5
> ; 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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