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 //:
FILES_IN
PARM p1 /home/ri/ekwhite/tracks/ptg.prm;
STREAM s1 /home/ri/ekwhite/tracks/ptg300gd.crd;
FILES_OUT
COORD c1 ptg.carnal CRD;
DECLARE
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
END
Thanks,
Elizabeth White
Received on Sat Oct 13 2001 - 06:51:40 PDT
