[gmx-users] How to fi all atoms and to calculate the energy

[XAvier Periole]

> Is it posible to calculate the energy of a protein without to  
> execute any steps of MD ?  I need to claculate the initla enregy but  
> wihtout excute stesp of dynamic.
> How do I fix all atoms of a protein in Gromacs ?
Hasn't that been answered a few days ago!?

just run a zero step md simulation. the energy of the system (possibly  
tour protein)
will be written in the log file.
you do not need to fix the protein atoms ... they won't move since you  
do not
run an md ..
>
> Thanks
> best regards
> -- 
> Prof. Dr. Luis Paulo Scott
> CMCC- Centro de Matemática, Computação e Cognição
> Universidade Federal do ABC
> Grupo de Pesquisa em Biologia Computacional
>
>
>
>
> -- 
> Prof. Dr. Luis Paulo Scott
> CMCC- Centro de Matemática, Computação e Cognição
> Universidade Federal do ABC
> Grupo de Pesquisa em Biologia Computacional
>
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