Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Tue Oct 15 15:18:56 CEST 2002
On Tue, 15 Oct 2002, 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 ?
you should use : grompp with the option -t *.trr where *.trr is the file
obtained by the steepest descent minimization.
> Best whises,
> Tanos Celmar Costa Franca
> phD student
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