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
