[gmx-users] Question about simulated annealing w/ implicit solvent model

[Wonseok Hwang]

Hello

I'd like to ask some question about simulated annealing with implicit
solvent model.
When I implement simulated annealing of small peptide with implicit solvent
model, the output temperature trace (obtained from edr) shows exactly two
times larger value comparing to the input values in mdp files. I wonder
whether this is from my mistakes or possibly from some internal bug. Has
any body experienced similar phenomena?

Thanks!

Wonseok


Followings are part of mdp files

; Implicit solvent options
implicit_solvent = GBSA
gb_algorithm = Still
gb_epsilon_solvent = 78

; Simulated annealing test
annealing     = single
annealing_npoints  = 13
annealing_time     = 0 100 200 300 400 500 600 700 800 900 1000 1100 1200
annealing_temp     = 0 300 300 400 100 400 100 500 1500 1500 500 300 300


; Temperature coupling
nsttcouple    = 10
tcoupl          =    v-rescale
tc_grps          =    System
tau_t          = 0.1
ref_t          = 300
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111130/ff5a72db/attachment.html>