Dear all,
Follow this message, I suspect the convergence of
minimization. I should look at the RMS, right? If Yes,
how many step we could use for finding energy minimum?
I would like to compare the parameters that generate
from ANTECAMBER. What is the best way to calulate
optimization energy?
> The RMS is ~7 exp-3, wich is close the default
> threshold for stoping
> criteria (1x10-4), will be ok take this coordinates
> and do the
> equilibration regardless the error given by sander?
Thanks very much,
TK
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Received on Tue Jul 08 2003 - 08:53:01 PDT
