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 
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