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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jun 01 2008 - 06:07:37 PDT
