dynamics - bulk water

jadefox337 jadef... at gmail.com
Tue Apr 19 23:36:15 CEST 2011


Hello,

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,

Madeleine


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