Dear AMBER community,
I am having problems running a simple implicit solvent minimization. I have
tried to run the job on two different computers. On the first computer, the
job completed but produced a very strange .out file in which, after a point,
the energy began rotating between -1, -9, and -3. I have attached this .out
file. On the second computer the job crashed with the error: " The NAMELIST
READ statement cannot be completed because item rgbmax is not a member of
the NAMELIST group cntrl. The program will recover by
discontinuing further processing of the READ statement..."
I have examined my .in file and I can't figure out how I used "rgbmax"
incorrectly, or what else I might have done wrong. If anyone could offer any
advice on what mistake I have made, I would be very grateful. My .in file is
pasted below.
Thank you in advance.
Kenley
&cntrl
imin=1,
ntx=1,
ntf=1,
ntb=0,
cut=35,
igb=5,
rgbmax=30,
ntr=1,
ntc=1,
maxcyc=500,
ntmin=2,
restraint_wt=500,
restraintmask=:* & !.H= & !:WAT
/
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Received on Wed Jun 28 2006 - 06:07:08 PDT
