01 October 2022 0 7K Report

I am running an MD simulation in Desmond. It runs perfectly when started from the graphical user interface of the program. I tried to perform it from the command prompt. I saved the cms and cfg files, and issued the desmond command from a terminal window specifying these two files according to the syntax. The simulation started, but it crashed with a momentum overflow error in the first step of the simulation according to the log file.

Any advice is appreciated.

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