Hi amber users,
I tried use xmin to minimize my system which has 193 atoms in implicit solvent. The minimization process stops after 450 steps. Is it because the energy minimization is completed or the "min.in" file is not having some important flags. And if the energy minimization process is completed, how stable is the minimum. Is it a global minimum.
I am attaching the "min.out" file.
The "min.in" file is as follows
energy minimisation
&cntrl
imin = 1,
ntmin = 3,
maxcyc = 50000,
ntb = 0,
igb = 1,
cut = 12,
/
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- application/octet-stream attachment: min1.out
Received on Thu Feb 25 2010 - 00:00:03 PST
