Dear Amber users,
I would like to perform energy minimization of compound in water, first with restrain on mu compound only which is formed from 4260 atom, is this the right way to do it, because am not sure of the last 4 lines in the file .
Regards
rasha
initial minimization prior to MD with restrain on x
&cntrl
imin=1,
maxcyc=2000,
ncyc=500,
ntb=0,
ntr=1,
ntpr=10,
cut=12
/
Hold the x fixed
500.0
ATOM 1 4260
END
END
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Received on Tue Jun 04 2013 - 03:30:02 PDT
