leila karami wrote:
Hi gromacs users
it is my mdp file:
annealing: single
annealing_npoints: 5
annealing_time: 0 3 6 9 12
annealing_temp: 500 450 400 350 300
300 is my ref-t. is it true?
The value of ref_t doesn't matter so much, since, according to the manual:
"The actual annealing is performed by dynamically changing the reference
temperature used in the thermostat algorithm selected, so remember that the
system will usually not instantaneously reach the reference temperature!"
-Justin
Thank you so much for any help!
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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