Hi,
I am trying to run CMC/MD of a disaccharide in TIP3 water. I am facing
some problem with it. Even if I write NTWPRT=-1, all the coordinates are
printed in the crd file, including coordinates of solvent. The in put file
and the out put are given below:
8888888888
INOUT:
888888
&cntrl
IMIN=0,
NTX=1, IREST=0, NTRX=1,
NTPR=1000, NTWX=1000, NTWR=100, NTWPRT=-1,
NTF=2, NTB=2, NSNB=25, CUT=8.0, SCNB=2.0, SCEE=1.2, DIELC=1.0,
NTR=0,
NSTLIM=1000000, DT=0.001,
TEMP0=300.0, TEMPI=0.0, IG=71277, NTT=1,
NTP=1, PRES0=1.0, COMP=44.6, TAUP=0.2,
NTC=2, TOL=0.0005,
IMCDO=3
&end
# &wt
# TYPE='TEMP0',ISTEP1=1, ISTEP2=25000,VALUE1=0.0, VALUE2=300.0,
# &end
# &wt
# TYPE='TEMP0',ISTEP1=25001, ISTEP2=0,VALUE1=300.0,
# &end
# &wt
# TYPE='END',
# &end
&ewald
nbflag=1,
skinnb =1,
eedmeth=4,
use_pme=0,
vdwmeth=0,
verbose=0,
&end
&cmcmd
imcsol = 3, imcfil = 10, imccp = 2, imcew = 0,
imcrst = 0, EMCIF = 1.0, EMCNF = 0.0, IMCINT = 1 ,
emcofe = 1.0d0, emcofn = 1.0d0,
imcfrs = 1, imclst = 3, imccur = 1,
imcns = 1, imcans = 200,
&end
****
**********
OUTPUT
****
NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 318.86 PRESS = -399.97
Etot = -4139.4746 EKtot = 1694.6627 EPtot = -5834.1373
BOND = 0.2957 ANGLE = 0.1606 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1220.5139
EELEC = -7055.1074 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 797.6389 VIRIAL = 1108.2751 VOLUME = 35970.5431
Density = 0.7411
------------------------------------------------------------------------------
---------- MC summary ----------
1 3 1
MC res: 1 counts: 199 partition: 1.0000000000
MC res: 2 counts: 0 partition: 0.0000000000
MC res: 3 counts: 0 partition: 0.0000000000
---------- MC summary ---------- 199
Writing MC stats to MCFIL
---------- MC ----------
calculating dG(I), adapting offsets. . .
MC: adapting offsets on residue sets
1 1 6965.0854747913 6965.0854747913
2 2 3969.7827469143 3969.7827469143
3 3 65.1317782944 65.1317782944
DSETS calculated
2 old offset: 0.5699546346 new offset: 0.3351588607
3 old offset: 0.0093511815 new offset: 2.7853984411
1 old offset: 0.0000000000 new offset: 0.0000000000
2 old offset: -0.3177898221 new offset: -0.3351588607
3 old offset: -2.7680294025 new offset: -2.7853984411
******
--
Sameer P. Kawatkar,
Prof. Geert-Jan Boons's Group,
Complex Carbohydrates Research Center,
University of Georgia,
220 Riverbend Road,
Athens, Georgia 30602
Received on Tue May 20 2003 - 16:53:01 PDT
