[AMBER] Remove single water molecule using thermodynamic integration

From: Johannes Loeffler <johannes.r.loeffler.gmail.com>
Date: Fri, 8 Jan 2016 09:10:09 +0100

Dear all,

I am currently trying to remove a single water molecule from a binding
pocket using thermodynamic integration. Is a transformation to nothing
somehow possible or do i need to transform water to dummy atoms? (either
pmemd or sander)

Thank you in advance

Joe

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Received on Fri Jan 08 2016 - 00:30:04 PST