Alan wrote:
Dears,
It's more than years that I don't use GMX on regular basis so my
memory is leaking here.
Is there a recommendation that once using conjugate or bfgs for
minimisation then one have to set "constraints = all-bonds" in the mdp
file?
And if using steep then one have to set "constraints = none"?
The opposite is true in older versions. In the newest version (3.3.3),
you can use constraints with CG and L-BFGS, as well as steepest descents.
-Justin
I just don't remember where I saw something like this. Any comment
here would be very appreciate.
Many thanks in advance,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28 <http://www.bio.cam.ac.uk/%7Eawd28><<
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========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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