Dear Amber List experts,
I use the minimization script min1.in (see below).
Unfortunately, the supposed restraint does not work -
the protein geometry considerably changes as a result of minimization,
despite the applied restraints.
I would appreciate expert comments what changes in the script
should be added to resolve the problem.
Thank you,
Michael
initial minimisation: solvent
&cntrl
imin = 1, iwrap = 1,
maxcyc = 40000,
ncyc = 5000,
ntb=1,
ntp=0,
ntf=1,
ntc=1,
ntpr=50,
ntwr=2000,
cut=10.0,
/
Hold the protein and membrane restraint
50.0
RES 1 1097
END
END
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Received on Tue Aug 30 2016 - 01:00:02 PDT
