[MMTK] Small energy differences

Berit Hinnemann Berit.Hinnemann@fysik.dtu.dk
Wed, 10 Jul 2002 10:12:20 +0200


Hi Konrad and all others,

great that MMTK 2.2 is out. I noticed that minimizing a particular
configuration (two glycine chains in periodic universe with Amber94)
that I get slightly different energies with different versions of MMTK
(2.1b6 and 2.1b9, now I am trying 2.2). The differences are always
smaller than 0.5 kJ/mol, which seems pretty small to me. Is that
something you would expect because of minor changes, or should I look
into this?

Best regards,
Berit

-- 
Berit Hinnemann
Center for Atomic-Scale Materials Physics (CAMP)
Dept. of Physics, Technical University of Denmark
Building 307, DK-2800 Lyngby, Denmark 
Phone: +45 4525 3209, Fax: +45 4593 2399