Hello.
I would like to replicate data in a paper that performs a constrained minimization where each atom was allowed to deviate up to 0.5 Å from the positions in the crystal structure.
The following is what I could get from tutorials and the manual.
_
Initial minimisation of complex
&cntrl
imin=1, maxcyc=200, ncyc=50,
cut=16, ntb=0, igb=1,
ntr=1
/
Allow 5 Ang deviation
???500.0
????
END
END
_
How do I set up the GROUP?
I have the force constant set to 500.0 kcal/mol*Å^2 from a tutorial, but not sure how to adjust to allow for 0.5 Å deviation.
How to do you choose all atoms?
Any help is much appreciated.
MP
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Received on Mon Oct 30 2017 - 04:30:01 PDT
