[AMBER] Fixed Minimization

From: emanuele falbo <falbo.emanuele.gmail.com>
Date: Thu, 5 Dec 2019 14:15:49 +0000

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
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