On Feb 2, 2010, at 2:24 PM, Matteus Lindgren wrote:
Ok thanks, sounds interesting but I think I need some more details
about how
to run with L-J and Buckingham at the same time even though I have
read the
manual.
You want to use LJ for some pairs and Buckingham for others ? or the two
together ?
It is as simple as using different LJ for different pairs! You just
have to tell
what type of potential eacj pair is using! Or do I miss something.
On a side note, it seems sigeps can only convert from L-J to
Buckingham not
the other way around. In addition, the fit of the two potentials
does not
seem to be very good except in the tail of the functions. Shouldn't
the
minima be prioritized?
Instead of fitting you could use tabulated potentials which would not
alter your
potential form ...
Regards
Matteus Lindgren
Matteus Lindgren, graduate student
Department of Chemistry, Umee University
SE-901 87 Umee, Sweden
Phone: +46 (0)90-7865368
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
