[gmx-users] Help!!!!!

[Christoph Freudenberger]

Tanos wrote:
>   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.

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785