Hi, I am running a sander.MC calculation of protein/ligands interactions with
10 ligands . My calculation can't go through. My input file and output are
at the end of this email (ligands are in residence #288 to 297). The
sander.MC refuse to calculate electronic related energy and the DEVIATION IS
TOO LARGE. It seems to me sander.MC can't treat the 10 ligands in the MC
region right. Please give me a example of your input file if you have the
experience with sander.MC. Thanks in advance.
Sincerely,
Wentao Fu
Ctr. for Pharm Biotech
University of Illinois at Chicago
&cntrl
irest=0, ntx=1,
ibelly=0, imin=0,
nstlim=10000,ntpr=1,
t=0.0, dt=0.001, vlimit=20.0,
ntt=1, temp0=100.0, dtemp=0.0, tautp=0.2,
ntb=1, ntp=0,
ntc=2, tol=0.0005, ntf=1, nsnb=20,
cut=8.0, scnb=2.0, scee=1.2,
ntwr=500,
imcdo = 4,
&end
&ewald
nbflag=1,
skinnb = 1.0,
eedmeth=4,
use_pme=0,
vdwmeth=0,
verbose=0,
&end
&cmcmd
imcsol = 3, imcfil = 10, imccp = 2, imcew = 0,
imcrst = 0, IMCINT = 1 ,
emcofe = 1.0d0, emcofn = 1.0d0,
imcfrs = 287, imclst = 297, imccur = 287,
imcns = 1, imcans = 200,
&end
*************************************************
Output
***************************************************
NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 0.00 PRESS = 0.00
Etot = nan EKtot = 0.0000 EPtot = nan
BOND = 565.0527 ANGLE = 1790.4638 DIHED = 1746.6942
1-4 NB = 1783.7010 1-4 EEL = 12299.8193 VDWAALS = nan
EELEC = nan EHBOND = 0.0000 CONSTRAINT = 0.0000
-----------------------------------------------------------------------------
-
---------- MC summary ----------
287 297 287
MC res: 287 counts: 0 partition: 0.0000000000
MC res: 288 counts: 0 partition: 0.0000000000
MC res: 289 counts: 0 partition: 0.0000000000
MC res: 290 counts: 0 partition: 0.0000000000
MC res: 291 counts: 0 partition: 0.0000000000
MC res: 292 counts: 0 partition: 0.0000000000
MC res: 293 counts: 0 partition: 0.0000000000
MC res: 294 counts: 0 partition: 0.0000000000
MC res: 295 counts: 0 partition: 0.0000000000
MC res: 296 counts: 0 partition: 0.0000000000
MC res: 297 counts: 0 partition: 0.0000000000
---------- MC summary ---------- 1
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 0 2235 4475 4540
Received on Wed Sep 26 2001 - 16:03:37 PDT
