AMBER Archive (2003)

Subject: Problem with CMC/MD

From: Sameer P. Kawatkar (kawatkar_at_chem.uga.edu)
Date: Tue May 20 2003 - 10:35:16 CDT

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