minimization error - high IMPRP energy

From: Richard Lonsdale (richard.lonsdale_at_bristol.ac.uk)
Date: Fri Jan 26 2007 - 10:31:44 CST

Dear all,

I am trying to minimize a Cytochrome P450 enzyme in a box of water. The
minimization of the hydrogens and water molecules was fine but now that I
unfreeze the protein, substrate and heme heavy atoms I get the following
error:

ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MIS
C KINETIC TOTAL TEMP TOTAL2
TOTAL3 TEMPAVG PRESSURE GPRESSURE
 VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 1085.9574 4287.9083 2522.4319 99999999.9999
-179030.5531 20163.9396 0.0000 0.000
0 0.0000 99999999.9999 0.0000 99999999.9999
99999999.9999 0.0000 99999999.9999 99999999.9999 7655
76.0000 99999999.9999 99999999.9999

INITIAL STEP: 1e-06
GRADIENT TOLERANCE: nan

I have tried freezing the heme and substrate atoms and the problem still
persists. I have tried using the standard CHARMM22 and 27 parameter files.
I have also tried changing the size of the periodic cell but none of these
things make any difference.

Can anybody help?

Regards,

Richard

----------------------
Richard Lonsdale
PhD Student
School of Chemistry
University of Bristol

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