On Thu, Apr 26, 2012 at 3:56 PM, Jesper Sørensen <jesorensen.ucsd.edu>wrote:
> Hi Jason,
>
> Thanks, I found those flags now.
> %FLAG LENNARD_JONES_ACOEF
> %FLAG LENNARD_JONES_BCOEF
>
> The reason I ask is that when you use ambpdb to write out a PQR file - to
> use with delphi or APBS, that prints out data from (%FLAG RADII), which is
> what confused me in the first place - as the radii were not what I expected
> them to be.
>
> ParmEd sounds like a nifty tool. I'll take a look at it.
>
It's described in the manual, but I wrote a little tutorial page on how to
use it and (some of) what it can do here: http://jswails.wikidot.com/parmed
(I had to advertise it somewhere :))
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 26 2012 - 13:30:02 PDT
