Is there any way to resume g_mmpbsa analysis?

06 June 2023 1 8K Report

I am wonder if there is a command line in order to resume g_mmpbsa analysis , as it is time consuming and such an option would be helpful heavily.

Md. Enamul Haque

Article Molecular Dynamics and MM-PBSA Analysis of the SARS-CoV-2 Ga...

you can try -append option in the g_mmpbsa command to resume the calculation from the last checkpoint file. it default and is named “mdout.mdpbsa”

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