Remove pbc before running gmxMMPBSA

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Venthaul ZI

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Nov 6, 2023, 12:41:13 AM11/6/23
to gmx_MMPBSA
Hi,

My protein system met some problem when using -pbc mol to remove PBC. So, can I use -pbc nojump option before I running gmxMMPBSA?

Thank you!

Mario Ernesto

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Nov 6, 2023, 12:49:30 AM11/6/23
to Venthaul ZI, gmx_MMPBSA
I assume so, as long as the complex remains toguether

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