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

[Mark Abraham]

XAvier Periole wrote:
>> 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 ..

Yes, it was asked a few days ago, and I answered about the same thing.

Mark