[gmx-users] How to calculate van der Waals potential between a given residue and the rest of residues in the protein?

[Limei Zhang]

Dear all, 

 

Is it possible to use GROMACS function(s) to calculate the averaged van der Waals potential /Coulomb potential between a given residue and the rest residues in the protein during a certain time of simulation? 

 

Thanks, 

 

LZhang
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