Re: Solvent - solute interactions

From: <ross_at_cgl.ucsf.EDU>
Date: Thu 22 Apr 1999 11:45:26 -0700 (PDT)

The only energy analysis routine is ANAL; carnal has some
partly-written code that a serious programmer could consider
finishing. See the 'bugs' link on the amber web for ANAL
problems to watch out for.

You could get a reliable water-solute energy from sander by
breaking your system in 2, getting separate intra-water-water &
intra-solute energies, & subtracting from the total.

You'd have to manually fudge the box dimensions to be the same
as in the original, if there is a box.

Bill Ross
Received on Thu Apr 22 1999 - 11:45:26 PDT
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