VMD-L Mailing List

From: Wang Yi (dexterwy_at_gmail.com)
Date: Tue Jul 17 2012 - 22:28:06 CDT

Dear VMD users,

I was trying to use the text mode of VMD to calculate complex interaction energies from a series of long trajectories. I decided to submit the job to the cluster and let it run in batch mode. But I found an interesting problem -- the "namdenergy" command doesn't run at all when I run the job remotely.

First, I did include "package require namdenergy".

Secondly, the same tcl script, runs perfectly when I run it on the command line of the login-terminal.

Third, as long as the script is submitted to a remote computer node, VMD seems to have skipped namdenergy. No error message, program exited normally.

Has anyone seen this kind of behavior before?

Thanks.

___________________________

Yi (Yves) Wang
Duke University