Dear Amber community,
I am running one equilibration using NTP conditions. During simulation, I am
observing one message repetitively, mentioning
"check COM velocity, temp: 0.002756 0.01(Removed)
check COM velocity, temp: 0.002198 0.01(Removed)"
The simulation runs for few thousand cycles (almost half the way) and then
stops with no message. Could anyone suggest where am I going wrong?
I tried to run simulation using keyword "nscm =100", However this keyword
didn't help. I will like to know if this keyword will make any difference in
the simulation or not? I also searched in the archives, I could not get the
solution for the problem. Here is the input file.
Equilibration Run
&cntrl
imin=0,
irest=1,
ntx=7,
ntb = 2,
ntp = 1
ntr=0,
ntc=2,
ntf=2,
tempi=300.00,
temp0=300.00,
ntt=3,
gamma_ln=1.0,
nstlim = 200000, dt= 0.002,
ntpr =2000,
ntwx = 5000,
ntwr = 5000,
cut = 10
/
END
I will be thankful to you if you could suggest me the way out from this
situation.
Thanks and Regards
Pankaj
===============================================================
If your ship doesn't come in, swim out to it...Jonathan Winters
===============================================================
Pankaj R. Daga |
Dept. of Medicinal Chemistry | e-mail: pdaga_at_olemiss.edu
417 Faser Hall, | fax: +1-662-915-5638
University of Mississippi | phone: +1-662-915-1853
University, MS, 38677-1848 |
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Received on Sat Jan 05 2008 - 00:03:40 PST
