Hi All
I am doing simulations at 550K using some constraints on the peptide.There is an error read as:
vlimit exceeded for step 64; vmax = 20.6735
vlimit exceeded for step 65; vmax = 26.7190
vlimit exceeded for step 66; vmax = 24.7766
vlimit exceeded for step 71; vmax = 60.0784
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 1 515 1062 1064
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I have minimized the structure and have equilibrated the system before doing production MD, so i am not able to fine out what is the error. In terms of energy i found that it is showing a sharp increase. could anybody suggest me what is the error.
My input file is a s follows:
imin=0, irest=1, ntx=5,
nstlim=10000, dt=0.002,gbsa =1,surften=0.005,
ntc=2, ntf=2,nscm= 1000,
ntt=2,
tempi=492.17, temp0=492.17,
ntpr=100, ntwe = 300,ntwx=100, ntwr = 300,
ntb=0, igb=1,
cut=16,
&end
---------------------------------
Now you can chat without downloading messenger. Click here to know how.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jan 27 2008 - 06:07:04 PST
