[gmx-users] about simulated annealing

[Weihua Li]

Dear gmx-users，
　　I want to perform a MD with simulated annealing.But i don't know how to use the parameters in .mdp file(e.g. cooling down from 500k to 100k).It seems to only have a parameter that cooled down to 0K,Zero_temp_time. How to control the system to cool down to 100K?
 Could anyone give me some suggestions? Thank you very much!
 Below is my .mdp file:

title               =  Yo
cpp                 =  /lib/cpp
define              =  -DFLEX_SPC   
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002 ; ps !
nsteps              =  1000000 ; total 100 ps.
nstcomm             =  1
comm_grps           =  Protein 
nstxout             =  500
nstvout             =  1000
nstfout             =  500
nstlog              =  500
nstenergy           =  500
nstlist             =  10
ns_type             =  grid
coulombtype         =  PME
rlist               =  0.9
rcoulomb            =  0.9
rvdw                =  0.9
fourierspacing      =  0.12
pme_order           =  4
optimize_fft        =  yes
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps             =  Protein  SOL 
tau_t               =  0.1      0.1 
ref_t               =  500      500 
; Energy monitoring
energygrps          =  Protein SOL 
; Pressure coupling is on
pcoupl              =  berendsen
pcoupltype          =  isotropic
tau_p               =  1
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 500 K.
gen_vel             =  no
gen_temp            =  500.0
gen_seed            =  173529
;simulated annealing
annealing           =yes
zero_temp_time      =1400


Cheers,　　　　　　　
Weihua Li
whli at mail.shcnc.ac.cn
2003-03-13
　　　　　　　　　　　　　　
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