Dear all,
I encountered an issue while attempting to restart the crashed simulation. The problem is that during the simulation, the dihedral saved in colvars.traj and colvars.state differs from the one calculated directly using a file like restart.coor and .dcd file. This discrepancy prevents me from restarting the interrupted simulation, as I receive the following error message:
"The calculated value of colvar 'dihedral1': -69.1871 differs greatly from the value last read from the state file: -51.4628."
When I manually visualize the restart file and calculate the dihedral1 , it is indeed -69.19 and not -51.4628 as recorded in the colvars.state and colvars.traj file.
I have tried using WrapAll off and forceNoPBC, but neither option has resolved the issue. I' ve attached the relevant files, including the error log file (fe7.log), for your reference.
Abl-Kinase.zip
Dear all,
I encountered an issue while attempting to restart the crashed simulation. The problem is that during the simulation, the dihedral saved in
colvars.trajand colvars.state differs from the one calculated directly using a file likerestart.coor and .dcd file. This discrepancy prevents me from restarting the interrupted simulation, as I receive the following error message:"The calculated value of colvar 'dihedral1': -69.1871 differs greatly from the value last read from the state file: -51.4628."
When I manually visualize the restart file and calculate the dihedral1 , it is indeed -69.19 and not -51.4628 as recorded in the
colvars.stateandcolvars.trajfile.I have tried using
WrapAll offandforceNoPBC, but neither option has resolved the issue. I' ve attached the relevant files, including the error log file (fe7.log), for your reference.Abl-Kinase.zip