Rui Li wrote:
Dear all,
I want run a Position-restrained dynamics simulation for my system
and I write a pr.mdp file.
below is part of the mdp file:
Berendsen temperature coupling is on in three groups
Tcoupl = berendsen
tau_t = 0.1 0.1 0.1
tc-grps = Protein SOL Cl
ref_t = 300 300 300
; Energy monitoring
energygrps = Protein SOL Cl
; Pressure coupling is not on
Pcoupl = berendsen
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
When I use grompp, it warns:
Fatal error:
149 atoms are not part of any of the T-Coupling groups
what's wrong with it?
check the archives.
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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