AMBER: (no subject)

From: Biman Jana <>
Date: Wed, 7 Nov 2007 22:39:00 +0530 (IST)

Dear Sir,
         I was trying to do the bulk water simulation with tip5p model. I
have first equilibrated the system at constant volume simulation to 300K.
Then i was running NPT simulation, it is showing the error after some
" vlimit exceeded" and after that all the quantity is becomung NAN and
simulation is getting stuck. I have attached the simulation controll
parameter file (AMBER7) used in the simulation. Can you please let me know
where I am going wrong. I have also simulate the DNA (may be 12 base pairs
long) with TIP5P water also. I have the simulation controll file for TIP3P
water. But that is not working for TIP5P case, giving the error mentioned
above. I will be very much grateful to you, if you suggest me something so
that i can come out of the problem. Thanking you.

Biman Jana

Here is the input file

  IREST=1, IMIN=0, NMROPT=0, NTPR=100,
  NTX=5, IG=71277, TEMPI=300, HEAT=5.0,
  NTB=2, NTC=2, TOL=0.0005, NTF=2, NSNB=25,
  NTT=1, TEMP0=300.0, DTEMP=5.0, TAUTP=1.0,
  NTP=1, PRES0=1.0, COMP=44.6,TAUP=0.5
  NSTLIM=100000, T=0.0, DT=0.002,
  CUT=8.0, SCNB=2.0, SCEE=1.2, DIELC=1.0,
  DX0=0.01, DXM=0.5,
  IBELLY=0, NTWX=10, NSCM = 1000,NTWR=500
  &wt TYPE='END'
  &end END

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Received on Sun Nov 11 2007 - 06:07:10 PST
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