[gmx-users] Help!!!!!

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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