How can I resolve the negative value of average pressure in pressure coupling step of molecular dynamics simulation?

11 October 2022 0 5K Report

Hello everyone.

I am trying to do a molecular dynamics simulation on a docked complex of a protein receptor and a peptide ligand. However, I have encountered a major problem in the pressure coupling step: when the time is short, the desired pressure (1 bar) can't be reached and when I increase the period, the average value of pressure becomes negative.

Can you please help me?

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Science method

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