Hello,
I am trying to run a thermodynamic integration on a system of ellipsoids. I am planning on using the rerun command to modify the force field parameters.
Some of my potentials require quaternions, which I notice is not read in by the read_dump command. Is there any way to accomplish this cleanly?
Thanks!
Greetings,
Is there some particular reason why this can’t be accomplished with reading data for your first simulation and then reading a restart with the force parameters being modified for whichever force style etc. you’re trying to use? In other words do you not have the restart or data files for the previous simulation? Does the dump have the quaternion information in it? if so you may have to code such a read dump operation.
Sincerely,
Adrian