AMBER: MD run: frozen

From: <bybaker.itsa.ucsf.edu>
Date: Sat, 27 Nov 2004 23:17:36 PDT
('binary' encoding is not supported, stored as-is) Hello, Amber:

I am running MD simulation on my protein model with implicit solvent. The
protein was solvated with WATBOX 216. The system had been minimized by
1000 steps. When I try to heat up the system before the production MD
run, it was freezed. I use Amber7.

Here is my input: 

----
Initial molecular dynamic, heating up the system, implicit solvent, eq-1:
 &cntrl
  imin=0, irest =0, ntx =1,
  ntt=1, tempi=0.0, temp0=310,o, tautp=2, ig=209858,
  ntp=0, igb=1,
  ntb=0, ntc=2, ntf=2,
  nstlim=5000, ntwx=5000, ntpr=500,
 &end
-----
Here is where it was frozen from the output:
----
4. RESULTS
NSTEP=0 TIME(PS) = 0.000  TEMP(K) = 0.00  PRESS = 0.0
Etot = -100275.7996  EKtot = 0.0000  EPtot = -100275.7996
BOND = 100.0539  ANGLE = 439.6208  DIHED = 1171.2667
1-4 NB = 651.1748  1-4 EEL = 9036.3355  VDWAALS = -2744.5899
EELEC = -86130.8493  EGB =  -22798.8122  RESTRAINT  = 0.0000
-----
No more output after one hour.
Can anyone give me some suggestions on how to fix the probelm?
Thank you for your help.
Bo
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Received on Sun Nov 28 2004 - 06:53:00 PST
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