energy decomposition

From: Elizabeth K. White <>
Date: Sat 13 Oct 2001 07:51:40 -0600

I am trying to use carnal to analyze the energies between parts of the
protein, and can't figure out how to specify values like SCEE. Can someone
tell me? Also, would the anal routine do energy decomposition better, or is
carnal the one to use?

Here's the input file carnalin, with error //:
PARM p1 /home/ri/ekwhite/tracks/ptg.prm;
STREAM s1 /home/ri/ekwhite/tracks/ptg300gd.crd;
COORD c1 ptg.carnal CRD;
GROUP g1 (RES 1-20);
GROUP g2 (RES 21-56);
ENERGY eng1 g1%energy g2%energy // Error in carnalin line 9: ENERGY: SCEE
must be set


Elizabeth White
Received on Sat Oct 13 2001 - 06:51:40 PDT
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