can we run FEP calculation in water sphere?

From: wenhao_at_uchicago.edu
Date: Fri Sep 09 2011 - 03:21:01 CDT

Hi,

I see that FEP can only be implemented with PME, and because PME need the PBC, so we can not run FEP in water sphere, yes?
And is there any possibility that we can turn off PME in FEP calculation to avoid the image effect?

Thanks a lot.
Wenhao

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:47 CST