QMMM periodic input clarification
Ben Levine
ben.l... at gmail.com
Thu Mar 27 17:36:42 UTC 2008
Hello,
I'm a little confused about how to input the parameters for the Ewald
summation for a periodic QMMM calculation. It seems that I can set up
the Ewald summation in the FORCE_EVAL%MM%POISSON section, but there is
also a keyword FORCE_EVAL%QMMM%PERIODIC%GMAX. In the context of a
QMMM calculation what is the meaning of these two sections? Thanks.
Ben
More information about the CP2K-user
mailing list