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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