VMD-L Mailing List

From: Josh Vermaas (vermaas2_at_illinois.edu)
Date: Fri Oct 04 2013 - 16:04:40 CDT

Hi Eddie,
Fulldirect is equivalent to setting the switch and cutoff to a value
larger than the size of your system.
-Josh

On 10/04/2013 02:02 PM, Prof. Eddie wrote:
> Hi all,
> I'd like to use namdenergy to get the best energy estimate I can for a
> "hyrdorgen bond" (vdw really) between two atoms of two
> particular residues. Namdenergy can give me the vdw but I cannot feed
> it any other parameters. To get the best values (since there is
> little calculation time involved) I'd like namdenergy to use the
> fulldirect parameter set to yes. Is there a way to give namd extra
> parameters and make it do the fulldirect so I can get the most
> accurate values?
> Thanks,
> Eddie
>
> --
> _________________________________________________________
> Edward Ackad, Ph.D <http://www.siue.edu/%7Eeackad>
> Assistant Professor of Physics
> Computational Nanophotonics
> Southern Illinois University Edwardsville
> (618) 650-2390