Index for gmx_mmpbsa calculation ?

27 May 2023 0 8K Report

Hello all. I'm trying to calculate the binding energy for some specific residues and a metal in my system using MMPBSA. The problem I'm facing is , everytime I specify residue index, its showing error that index is out of range. However its calculating interaction for the entire protein residues. But I don't need to calculate it for entire protein, few residues only. Can anyone suggest me how should I proceed ?

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