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

========================================
--
gmx-users mailing list    gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Reply via email to