Hi,
On Feb 2, 2007, at 7:37 AM, Michael Shirts wrote:
It can, actually. The theory that was developed to deal with PME can
be used for any r^-k potential -- in fact, in the original paper
(Essman, J. Chem. Phys., 103, 1995, 8577--8592 -- I think) it's
derived for a general potential. However, implementing it, and tuning
the speed so it wasn't a big hit is a non-trivial task that it's not
100% clear is worth it. There are other workarounds, but they are
obviously difficult as well.
It can be done for any 1/r^n potential.
The problem has to do with the combination rules. First, any force
field with "exceptions" from the strict combination rules (e.g.
GROMOS96) is a no-go. Second, the standard combination rules in OPLS/
Amber will lead to six separate fourier transforms, convolutions, and
inverse transforms, so it is _way_ more expensive than standard PME.
Cheers,
Erik
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
