[AMBER] some problems of restart MD

From: cwt <cwt_1986.163.com>
Date: Thu, 2 Dec 2010 10:21:41 +0800 (CST)

Dear all,
I have done the constant pH MD of Amber for 1ns. The result is good. Then I try to run for 50ns, which restarts from the coordinates and velocities of the 1ns. But I the energy changes very much, and the structure is unstable. Following is the .in file of mine:
  imin=0, irest=1, ntx=7, ntb=0,
  igb=2, saltcon=0.1, ntpr=1000, ntwx=1000,
  ntt=1, tautp=2.0,
  tempi=300.0, temp0=300.0,
  scee=1.2, nrespa=1,
  ntc=2, ntf=2, tol=0.000001,
  nstlim=2500000, dt=0.002,
  icnstph=1, solvph=7.0, ntcnstph=3
I don't konw what causes this, By the way, my edition is Amber10.
Thank you!!
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Received on Wed Dec 01 2010 - 18:30:02 PST
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