From: Shirley Hui (
Date: Wed May 05 2004 - 23:28:49 CDT

I was wondering if anyone knew if it is possible to calculate potential energy of a molecule that is loaded into VMD.
I read the User Guide and noticed that molinfo has a get command called potential which is the total potential energy.
I tried using this. I loaded a pdb file into VMD. Then I ran the command (where 1 is the mol id of the molecule):
vmd > molinfo 1 get potential
But I alwasy get 0.00000 as the energy. I don't believe this is correct.
What am I missing??
I noticed on the mailing list someone posted a similar message about calculating potential energy, someone replied saying they had a script to do it, but they never posted it?
Can anyone provide some insight???
>From my look at the mailing list I don't think VMD is capable of calculating energies. But then my question is why allow such a feature in the molinfo command???