On Tue, Nov 27, 2012 at 4:23 AM, יוכבד <ybaime.gmail.com> wrote:
> Hi
>
> Is there a way to receive the energies and actual bond lengths of all bonds
> in a structure while running a single point energy calculation?
> I tried using ntwe=1 and -e mden but I receive an empty file.
>
Try running molecular dynamics with 1 step. ntwe only prints out energies
for dynamics calculations, not minimizations. If all you want is a
single-point energy (and not a minimized structure), then a single-step MD
simulation with ntwe=1 should do the trick.
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Nov 27 2012 - 05:30:02 PST
