VMD-L Mailing List

From: Jan Saam (jan.saam_at_charite.de)
Date: Mon Jun 23 2003 - 19:19:47 CDT

Dear Dominique,

VMD cannot do this. Even though you could theoretically hook it to NAMD using
the IMD interface and let NAMD calculate the energies. You only get total
energies with this, though.
But I once wrote a plugin that can calculate energies for and between atom
selections. I haven't touched it for a while and need to dig it out again. It
is easy to use, but I should write some documentation for it . Give me 2-3
days, then I'll post it.

I also have to check with John first as the major part of the code is derived
from VMD and NAMD so that the software belongs to the Uniersity of Illinois.
Therefore they must agree to the distribution.

Have a little patience,

                        Jan

Am Montag, 23. Juni 2003 17:34 schrieb Dominique Vlieghe:
> Hi all,
>
> Is it possible to do simple energy calculations within VMD (without
> prior energy minimisations and/or dynamics). Furthermore, is it possible
> to calculate energies between (atom) selections?
>
> Regards,
>
> Dominique