Hi, I am trying to conduct a mm-pb/sa calculation on a protein-ligand
complex. The first snapshot seems ok and then I get this torus error and the
energies are getting crazy as follows:
VDWAALS = ????????????? EEL = ????????????? EGB =
?????????????
1-4 VDW = ************* 1-4 EEL = 1059.4847 RESTRAINT =
0.0000
Here is part of my input file. I hope anyone has the similar experience
before and would like to share. Thank you.
Regards,
-Yunfeng
MM 1
GB 1
PB 1
MS 1
#
NM 0
.DELPHI
FOCUS 0
INDI 1.0
EXDI 80.0
PERFIL 80.0
SCALE 2
LINIT 1000
BNDCON 4
CHARGE ./my_amber94_delphi.crg
SIZE ./my_parse_delphi.siz
SURFTEN 0.00542
SURFOFF 0.092
#
.GB
IGB 4
SALTCON 0.00
EXTDIEL 80.0
SURFTEN 0.0072
SURFOFF 0.00
.MS
PROBE 1.4
RADII atmtypenumbers
Department of Chemistry & Biochemistry
University of California
Los Angeles, CA 90095
(310)206-0553
http://www.chem.ucla.edu/~yunfeng
Received on Mon Apr 14 2003 - 23:53:00 PDT
