christoph.freudenberger at chemie.uni-ulm.de
Tue Oct 15 15:14:59 CEST 2002
> Dear Users,
> I am a phD student trying to use GROMACS to minimize a large protein
> structure. I have already arrived the emtol of 418 Kj/mol.nm with steepest
> descent and I would like to continue the minimization with cg using the
> final structure of the previous calculation as starting point. I have noted
> that if I simply use grompp, GROMACS will ignore the previous results and
> start from the non minimized struture.
> How should I proceed to make this work ? Is there in GROMACS any program
> that does it ? All I want is to do a minimization starting with the results
> of a previous one. Could someone help me ?
Try to work through the tutorial.
The part about the speptide might help you.
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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