VMD-L Mailing List

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Dec 11 2017 - 21:51:19 CST

Perhaps chain A and chain B do not both have residues with this name?
Also, are you sure that you are not interchanging "resname" with "resid"?

On Mon, Dec 11, 2017 at 9:52 PM, jrhau lung <jrhaulung_at_gmail.com> wrote:

> 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
>
>
> 

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin