classical force field in CP2K
Carlos
carl... at gmail.com
Fri Jun 7 16:58:45 UTC 2013
Dear CP2K developers and users,
I have a question regarding the use and implementation of classical force
fields in CP2K. I have been using the FIST part of CP2K with classical
potentials to performe MD calculations. Usually, using pair potentials for
the nonbonded short range interactions but now I need to use a non-lineal
potential that depends on the positions of other 6 atoms.
Is there anyway I can define such a kind of potentials within CP2K? If not,
could any of you give me an advice on the subroutines I should look for in
order to implement it?
Thanks very much in advance for any help,
Carlos
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130607/e523df9b/attachment.htm>
More information about the CP2K-user
mailing list