[gmx-users] simulated annealing (SA)

Justin A. Lemkul jalemkul at vt.edu
Sun Apr 25 13:01:20 CEST 2010

shahab shariati wrote:
> Hi all
> Simulated annealing consists of heating and gradually cooling steps.
> What is maximum temperature that we can use for heating in SA simulation 
> of protein.

The better question is not if there is a maximum, but rather if whatever you're 
doing is necessary and makes sense.  Will the force field and/or solvent model 
be valid at the temperature you want?  Can you get stable integration?  You can 
set the temperature of the system to be like the surface of the sun if you want, 
but there is probably no expectation that it will give meaningful results and 
the system will probably collapse, anyway.

Search in the literature for whatever it is you're trying to, since you've yet 
to give us any clue as to why you even want to use SA.  If you can't establish 
precedent for what you want to do, there may be a reason.


> Any help will highly appreciate.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list