On 8/8/17 4:03 PM, Tushar Ranjan Moharana wrote:
I want to calculate interaction between 2 energy groups, which were not
defined during the run. So I want to rerun and include both the energy
groups while rerunning. This can be easily done by again assembling .tpr
file from .gro, .top and .cpt file by grompp, but I donot have the .gro and
.cpt file, which I used to compile the original .tpr file. I have topology
file and run input (.tpr) file and the new trajectory obtained after
running .tpr file.
Can I convert old .tpr to include energy groups or can I get .cpt and .gro
used to compile the .tpr file?
You don't need a checkpoint file to regenerate a .tpr to recalculate energies.
You can extract the original coordinates from the .tpr using editconf. Then
process an .mdp with appropriate energygrps to generate a .tpr for the purpose
of running mdrun -rerun.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
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