AMBER Archive (2004)

Subject: AMBER: MD run: frozen

From: bybaker_at_itsa.ucsf.edu
Date: Sun Nov 28 2004 - 00:17:36 CST

('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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu