I reported yesterday having problems getting the same energies from sleap
and tleap, but this has now gone away (with sleap now giving a standard atom
order). I'll keep testing things (as should others), but right now I don't
see an energy problem.
However, be aware that if tleap/sleap build any missing atoms (like hydrogens,
OXT, etc.) they won't be in exactly the same places, and then you will get
different energies.
...thanks to Wei for looking into this....dac
Received on Wed Apr 18 2007 - 06:07:41 PDT
