[gmx-users] Continuation of the gromacs job using gmx convert-tpr

Own 12121325 own12121325 at gmail.com
Thu Jun 14 10:01:45 CEST 2018


I wonder to know if it's necessary to provide edr file for the completed
part of the simulation in order to continue the md job assuming that I
provide the trajectory (with coordinates and velocities) using
gmx convert-tpr.

Does the ensembles produced by mdrun will be the same following these two
methods of the continuation:

gmx convert-tpr -s prev.tpr -f prev.trr -o next.tpr -extend 1000
gmx mdrun -v -deffnm next

compared to

gmx convert-tpr -s prev.tpr -f prev.trr *-e prev.edr* -o next.tpr -extend
gmx mdrun -v -deffnm next

Thanks you in advance!

More information about the gromacs.org_gmx-users mailing list