[gmx-users] ref_temp and gen_temp during simulated annealing

[bipin singh]

Hello users,
I have some doubt regarding the reference temperature(ref_temp)option
during simulated annealing, i mean in the .mdp for simulated annealing what
should be the correct ref_temp i.e. 0 K(starting temerature) or the target
temperature(328K) and accordingly what should be the value for gen_temp(0K
or 328K).

The part of my mdp file for the simulated annealing is as follows:

;Annealing
annealing=single
annealing_temp=0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
328
annealing_npoints=18
annealing_time=0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
340
;Temperature coupling is on in two groups
Tcoupl= V-rescale
tau_t= 0.1
tc-grps= System
ref_t= 328
pbc= xyz   ; 3-D PBC
; Pressure coupling is off
pcoupl  = no ; no pressure coupling in NVT
compressibility= 4.5e-5
; Generate velocites is on at 328 K.
gen_vel= yes ; assign velocities from Maxwell distribution
gen_temp= 328.0 ; temperature for Maxwell distribution
gen_seed= 173529;generate a random seed


-- 
*
---------------------------------
Thanks and regards
Bipin Singh
*
*
*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110210/d78f4d7e/attachment.html>