AMBER Archive (2009)

Subject: [AMBER] help- regarding - TMD

From: balaji nagarajan (balaji_sethu_at_hotmail.com)
Date: Wed Apr 15 2009 - 11:19:59 CDT

Dear Amber ,

I am giving targeted molecular dynamics with explicit water

when i gave the following script
sander.MPI is running .
but when i see the out put file
tail -f tmdscript.out
its not printing any thing
I could not find our the error

help me out to solve this

the script as below
 &cntrl
  imin = 0,
  irest = 0 ,
  ntb = 2,
  ntxo = 1,
  ntx =1,
  tempi =300.0,
  ntc=2,
  ntr =0,
  ntf = 2,
  nscm = 100,
  ntwr = 100
  ntpr = 100,
  ntwx = 100,
  ntwv =100,
  ntwe = 100,
  ntt = 3,
  gamma_ln = 1.0,
  temp0 = 300.0
  nstlim = 2000000,
  dt = 0.002,
  cut = 10.0,
  itgtmd=1,
  tgtrmsd =0 ,
  tgtmdfrc =0.01,
  tgtfitmask= ":1- 76"
  tgtrmsmask= ":1- 76"

 /
regards
balaji
UOM

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