Dear all,
I am trying to run a Minimization with one residue coordinates fixed.
However, no matter how large the restraint constant it is, the residue
keeps being minimised. So far, I have been trying with the following Min
file:
*Input Min*
Minimization with Cartesian restraints for the solute
&cntrl
imin=1,
maxcyc=2000,
ncyc=600,
ntpr=1,
ntr=1,
&end
Group input for restrained atoms
500.0 # also tried different values
RES 1
END
END
The residue start deviating at very start if the Minimisation, so I don't
think it is an issue with optimization algorithm.
Do you have any idea how I could make it work properly?
Cheers,
Manuele
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Received on Thu Dec 05 2019 - 06:30:02 PST
