AMBER: TIP5P water simulation using AMBER7

From: Biman Jana <>
Date: Sat, 10 Nov 2007 20:27:20 +0530 (IST)

   I want to do TIP5P water simulation in NPT ensamble. After equlibrating
the system in the desied temperature using NVT ensamble i am swithing to
NPT simulation. After some steps ( ~ 1500000) i am getting the error
message like " For step number 1500000 vlimit exceeded" and the program is
getting stuck giving all the coordinate and velocity in the restart file
NAN. Please suggest me something. Below i am attaching the Simulation
controll file for NPT simulation i am using now.

Here is the file

  IREST=1, IMIN=0, NMROPT=0, NTPR=100,
  NTX=7, IG=71277, TEMPI=290, HEAT=5.0,
  NTB=2, NTC=2, TOL=0.000001, NTF=2, NSNB=25,
  NTT=1, TEMP0=290.0, DTEMP=5.0, TAUTP=0.5,
  NTP=1, PRES0=1.0, COMP=44.6,TAUP=1.0,
  NSTLIM=200000, 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=0, NSCM = 1000,NTWR=500
  &wt TYPE='END'
  &end END

    Suggestions will be highly appreciated.

Biman Jana

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Received on Sun Nov 11 2007 - 06:07:57 PST
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