AMBER Archive (2008)

Subject: AMBER: VMD Movie 3

From: Campbell, Patrick (pcampbell_at_msm.edu)
Date: Thu May 29 2008 - 13:12:20 CDT

Hello Dr. Simmerling,
 
 
The ntwx value was 5000 and the nstlim value was 5000000. The job did run to completion ie, the nstlim value was reached. I have included the script used for the MD below. I welcome any suggestions as to possible solutions.
 
Thanks again and do have a great day!
Pat
 
 
 
 
 
 
nstlim=5000000,
dt=0.002,
ntx=5,
irest=1,
ntpr=500,
ntwr=5000,
ntwx=5000,
temp0=300.0,
ntt=1,
tautp=2.0,
ntb=2,
ntp=1,
ntc=2,
ntf=2,
nrespa=1,
&end

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