[gmx-users] g_rdf doubts

Apramita Chand apramita.chand at gmail.com
Wed Jun 13 08:12:04 CEST 2018

In g_rdf command, I want to generate rdf between surface of mainchain atoms
of peptide and center of mass of solvent molecules so as to compute the
distance from the
center of mass of each solvent molecule to the van der Waals
surface of every atom in the peptide main chain.

What should be the correct command option? If I simply choose
MainChain(without giving -com option) , will it choose the atoms of the

and what is more ideal?
 -rdf mol_com or -rdf mol_res for choosing center of mass of solvent
molecules ?

Please clarify


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