[gmx-users] Re;calculating interaction energies of dimers and ligand
rajiv at kaist.ac.kr
Mon Feb 16 06:03:23 CET 2015
I notice that -rerun option in mdrun.
As per your suggestion, i have made a tpr file using energyrps in md.mdp file as like this
gmx grompp -f md.mdp -c npt.gro -t npt.cpt -o check.tpr
and tried to use mdrun -reun
gmx mdrun -rerun check
but end up with
Can not open file:
I already ran 10 ns without mentioned the energyrps. Now I have added the energyrps in md.mdp file. Should i need to rerun 10 ns again to get the interaction energies?
what does mdrun -rerun ?
On 2/13/15 7:07 AM, RJ wrote:
> Dear all,
> I need to calculate the interaction energy (Column SR & LJ SR) of chain A with chain B.
> Should I need to select the specific interacting residues to between chain A and B ? Also to chain C ( Ligand molecule)?. I used the gmx energy command line but there are index.ndx option to indicate the group of residues so?
To get this information printed to the .edr file, you need to do your run with
correct energygrps defined. If you didn't do that, create a .tpr file that
specifies these groups and re-calculate energies with mdrun -rerun.
> Also, how do i calculate the interaction energies in nano second time scale ( seems there is no -tu option in gmx energy)?
Just convert after the fact in the text file or plotting software. The time
unit is always ps in .edr files.
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