AMBER Archive (2009)

Subject: [AMBER] Error on equilibriation of Amber10

From: Masakazu SEKIJIMA (sekijima_at_gsic.titech.ac.jp)
Date: Mon Jun 22 2009 - 05:59:55 CDT


Dear Amber users,

I want to simulate protein and organic molecule system.
So, I prepared topology and coordinates files using antechamber and tleap.
I minimized this system below input file.

minimization
 &cntrl
   imin=1,
   maxcyc=2000, cut=10.0,
   ntpr=100, ntb=0,
 /

After minimization, I tried to equilibrate this system below input file.

md1.in (10K, 1fs x 5000steps) : Initial Equilibriation
 &cntrl
  imin=0, nstlim=10000,
  ntf=2, ntb=2, cut=8.0,
  ntt=1,
  temp0=10.0, tautp=0.2,
  ntc=2, tol=0.00002,
  ntp=2, taup=0.2,
  ntpr=1000, ntwe=1000, ntwx=1000,
 /

But, I could not execute equilibriation. Sander of Amber10 only
showed below message.

          -------------------------------------------------------
          Amber 10 SANDER 2008
          -------------------------------------------------------

I could equilibrate another system using above input file on sander of AMBER8.
Do you have any advice on this situation?

Best Regards,

-- 
_____
SEKIJIMA Masakazu, Ph.D.
Mail: sekijima_at_gsic.titech.ac.jp

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