[gmx-users] Re: Different energy using the identical tpr file

Andrish Reddy areddy at csir.co.za
Fri Apr 19 12:15:42 CEST 2013

Have you tried the -reprod option?


Fahimeh Baftizadeh wrote
> Hello,
> I have a 2 tpr files which are identical. Then I am doing a single step MD
> (I put n_step=0) simulation just to compute the total energy of a certain
> configuration.
> These tpr files give me different energy values ... when I run it on my
> computer or on another computer. Even the gromacs version is the same in
> both computers. I compiled gromacs identical in both computers.
> Can you help me to figure it out?
> Thanks
> Fahimeh
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