dynamics - bulk water

jadefox337 jadef... at gmail.com
Tue Apr 19 21:36:15 UTC 2011


I am preparing to setup input for dynamics of solute in water, where
water is treated explicitly (no dialectric const). I am interested in
extracting the IR spectrum from the run. I have never run with
PERIODIC boundary conditions. Does anyone have a sample input for such
a run ?  Is there a tutorial anywhere for how to set up such a run ?

Thanks much,


More information about the CP2K-user mailing list