Re: About "alchDecouple" in FEP

From: wenhao_at_uchicago.edu
Date: Sun Oct 23 2011 - 07:47:26 CDT

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Hi Jerome,

Thanks a lot for your reply.
Yes, I used PBC and PME. So you mean the function of "alchDecouple" is that when it is "on", the FEP will not include the image effect and it will include the image effect when it is "off". And the image effect is the self-interaction of each ion equal to the difference of "on" and "off" which is 6.9 kcal/mol in my case, is this right?

Thanks.
The best wishes.
Wenhao

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