[gmx-users] Annealing--Fatal Error message can't be right.

[William Welch]

Dear kind helpers,
I am using GROMACS 4.0.5.  I cannot find an answer to my exact problem in
the archives.  I am getting the error message "not enough annealing values 2
for 1 group"  but I do not have 2 values specified for annealing--not for
any of the variables. I tried reading the source code in the file specified
in the error message, but I don't know what all the variables are.  I can't
figure out where it thinks I have 2 values specified. My annealing section
follows what is given in the manual.   I am using a simple mdp file adapted
from the the tutorial files which is as follows:


title               =  Yo
cpp                 =  /usr/bin/cpp
constraints         =  none
integrator          =  md
dt                  =  0.001 ; ps !
nsteps              =  480000 ; total 500 ps.
nstcomm             =  1
nstxout             =  50
nstvout             =  100
nstfout             =  0
nstlog              =  100
nstenergy           =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
pbc                 =  xyz
; Annealing
annealing           = single periodic
annealing_time      = 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80
annealing_points    = 17
annealing_temp      = 300 330 360 390 420 450 480 510 480 450 420 390 360
330 300 300 300
; Isotropic pressure coupling is now on
Pcoupl              = berendsen
Pcoupltype          = isotropic
compressibility     = 4.5e-5
ref_p               =  0.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  350.0
gen_seed            =  173529

I've tried turning on Tcoupl and specifying the system as a group, which
requires a reference temperature and a time constant. I don't think
annealing and coupling to a bath makes sense, but when I do it I just get
the same error.
Certainly it there is some simple issue?
Will Welch
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