[gmx-users] Topology utilities ?

Marc Baaden baaden at smplinux.de
Wed Mar 13 15:03:35 CET 2002


I am struggling a bit with the setup of a ligand topology, for which
I got a reasonable initial guess from Prodrg.
But now I have to remove some hydrogens and things like that, as I
need a charged state. So evrytime I remove a hydrogen, the topology
file needs top be renumbered ..
.. is there any tool (perl/C/Fortran or whatever script) around to
do that ?
Are any other useful topology handling tools available (like for putting
in charges, ..) ?

 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
 mailto:baaden at smplinux.de  - ICQ# 11466242 -  http://www.marc-baaden.de
 FAX/Voice +49 697912 39550  -  Tel: +44 1865 275380  or  +33 609 843217

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