shahab shariati wrote:
Hi all
For simulated annealing simulation, except things mentioned as
follow,what things should be in mdp file?
Specify anything you need to. If a default value isn't what you want, change
it. There are many settings beyond what you've listed below that you need to
consider.
http://manual.gromacs.org/current/online/mdp_opt.html
-Justin
integrator
dt
nsteps
annealing
annealing npoints
annealing time
annealing temp
tcoupl
tc_ grps
tau_t
ref_ t
Any help will highly appreciated!
--
========================================
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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