AMBER Archive (2007)

Subject: AMBER: TIP5P water simulation using AMBER7

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Sat Nov 10 2007 - 08:57:20 CST

Hi,
   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

&cntrl
  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
  &end
&ewald
   SKINNB=1.5,
  &end
  &wt
    TYPE='TEMP0',ISTEP1=1,ISTEP2=200000,VALUE1=290.0,VALUE2=290.0,
  &end
  &wt TYPE='END'
  &end END

    Suggestions will be highly appreciated.

Biman Jana 

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