VMD-L Mailing List

From: jrhau lung (jrhaulung_at_gmail.com)
Date: Mon Dec 11 2017 - 20:52:21 CST

Dear João and VMD friends:

   I would like to calculate the nonbond energy of a protein complex, which
contains two protein subunits (chain A and chain B. A and B also interact
each other) and a ligand (resname 711 and located in the middle of the
complex and contact with both chain A and B) using NAMDenergy plugin. What
should I input in selection 1 and selection 2 to let result return in one
calculation run. Thanks for any help.

Input "protein" in selection 1 and "resname 711" in selection 2 got ~ -40
kcal/mol
Input "chain A" in selection 1 and "chain B" in selection 2 got ~ -300
kcal/mol
Input "chain A and resname 711" in selection 1 and "chain B and resname
711" in selection 2 returned a error message "both selection must contain
at least one atom"

sincerely,

Jrhau