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Article ID: 1261 - Last Modified:

Is it possible to restart a MacroModel dynamics simulation following a previous simulation?

Yes, there is a restart mechanism, but it is necessary to include some extra information in the initial simulation. The MDVE and WRIT opcodes need to be manually included in the .com file. In this case, the simulation must be started from the command line.

The restart mechanism for MacroModel dynamics utilizes the MDVE opcode. If included, MDVE saves the final dynamics trajectory as a .vel velocity output file. A WRIT opcode is needed to save the associated final structure file. These files can subsequently be used to restart the dynamics simulation from the point of conclusion. See the MacroModel Reference Manual for information on MDVE and WRIT. Unfortunately, the ensemble average dynamics data cannot be continued. It is only collected for the current, single simulation.

If you are restarting a dynamics run with files produced from an earlier MDVE dynamics run, the input .vel file used for the restart simulation must have the same jobname prefix as the input structure file.

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