[gmx-users] Not enough ref_t and tau_t values!

[Miguel Ortiz Lombardia]

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Hi all,

I get this error from grompp:

Program grompp, VERSION 3.3
Source code file: readir.c, line: 1131

Fatal error:
Not enough ref_t and tau_t values!

However, I do have three values for ref_t and tau_t, as many as groups
(I made an index.ndx file that I feed to grompp to support the
non-standard group ('Na')

This is my input:


title                    = 20ps Position-restrained MD
cpp                      = /lib/cpp -traditional
define                   = -DPOSREF
integrator               = md
dt                       = 0.002
nsteps                   = 10000
nstxout                  = 1000
nstvout                  = 1000
nstlog                   = 1000
nstenergy                = 50
nstxtcout                = 50
xtc_grps                 = Protein
energygrps               = Protein  SOL  Na
nstlist                  = 10
ns_type                  = grid
rlist                    = 0.9
coulombtype              = PME
rcoulomb                 = 0.9
rvdw                     = 0.9
tcoupl                   = Berendsen
tc-grps                  = Protein  SOL  Na
tau_t                    = 0.1  0.1  0.1
ref_t                    = 300  300  300
Pcoupl                   = Berendsen
tau_p                    = 1.0
compressibility          = 4.5e-5
ref_p                    = 1.0
gen_vel                  = yes
gen_temp                 = 300
gen_seed                 = 173529
constraints              = all-bonds


Any clues?


Cheers,


Miguel
- --
Miguel Ortiz Lombardía
Centro de Investigaciones Oncológicas
C/ Melchor Fernández Almagro, 3
28029 Madrid, Spain
Tel. +34 912 246 900
Fax. +34 912 246 976
email: molatwork at yahoo.es
www: http://www.ysbl.york.ac.uk/~mol/
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Je suis de la mauvaise herbe,
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Je pousse en liberté
Dans les jardins mal fréquentés!
                                                       Georges Brassens
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