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AMBER Archive (2003)Subject: vlimit exceeded
From: Peter Anderson (toutvabien78_at_yahoo.com)
Dear Amber Users,
I have been running a MD simulation and have had no
vlimit exceeded for step 19679; vmax =1.31771616E+260
Coordinate resetting (SHAKE) cannot be accomplished,
Note: This is usually a symptom of some deeper
Here is my input file:
nmropt = 0, irest = 1,
nstlim = 250000,
temp0 = 300.0, tempi = 100.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
ntc = 2, tol = 0.0005,
&end
Can someone please tell me whether and how this
Thank you very much,
__________________________________
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