Dear Amber
users,
I am
experiencing a problem that has been already reported in the list, but,
unfortunately, I was not able to find out a solution among the replies.
I run some
tests with the Amber10 version of xmin and I found that the xmin minimizer
stops before it reaches either maxcyc or drms. I tried different drms and
maxcyc values but minimizations always stop at the same step returning the same
results. At every step RMS=0.0 values are reported except in the 'FINAL
RESULTS' section. This is one of my input files:
&cntrl
ntb=0, ntmin=3, maxcyc=5000, drms=0.01,
imin=1, ntx=1, ntpr=10,
ntf=1, dielc=1, cut=12.0,
/
&lmod
xmin_method = 'PRCG'
/
Kind
regards,
Fabiana
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Received on Wed Apr 23 2014 - 03:30:03 PDT
