On Feb 2, 2010, at 11:25 AM, Matteus Lindgren wrote:
Hi,
Is it possible to use both Lennard-Jones and Buckingham parameters
in the same simulation?
I believe it does allow it, you need to define the potentials and give
the corresponding one to the
atom pairs concerned.
See the chapter on topology
If not, can the program sigeps convert from Buckingham to LJ? It
seems to me it cannot.
Thanks
Matteus
---------------------------------------------------------
Matteus Lindgren, graduate student
Department of Chemistry, Umeå University
SE-901 87 Umeå, Sweden
Phone: +46 (0)90-7865368
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
