[gmx-users] Pressure coupling error

[Hardy, Adam]

You also need to add a second value for compressibility as you have done for tau-p and ref-p.

Adam Hardy
PhD Student
School of Engineering and Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS, UK

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Riccardo Concu [ric.concu at gmail.com]
Sent: 13 January 2015 15:28
To: gmx-users at gromacs.org
Subject: [gmx-users] Pressure coupling error

Hi all,
I’m receiving this error from grompp:

ERROR 1 [file npt.mdp, line 50]:
  Pressure coupling not enough values (I need 2)

I think I’ve inserted in the .mdo the required values:
integrator               = md
tinit                    = 0
dt                       = 0.002
nsteps                   = 50000000;100ns
comm-mode                = Linear
nstcomm                  = 10
comm-grps                = System
nstxout                  = 0
nstvout                  = 0
nstfout                  = 0
nstlog                   = 1000
nstenergy                = 80
nstxtcout                = 750
xtc-precision            = 1500
xtc-grps                 = System
energygrps               =  WAT MET HEX
nstlist                  = 20
ns_type                  = grid
pbc                      = xyz
periodic_molecules       = no
rlist                    = 1.1
coulombtype              = PME
rcoulomb                 = 1.1
;cutoff-scheme = Verlet
vdw-type                 = Cut-off
rvdw                     = 1.5
fourierspacing           = 0.12
fourier_nx               = 0
fourier_ny               = 0
fourier_nz               = 0
pme_order                = 6
ewald_rtol               = 1e-5
optimize_fft             = yes
Tcoupl                   = Nose-hoover
tc-grps                  = WAT MET HEX
tau_t                    =      0.1 0.1 0.1
ref_t                    =  298 298 298
Pcoupl                   = Parrinello-Rahman
Pcoupltype               = semiisotropic
tau_p                    = 1.0              1.0
ref_p  = 1.0              1.0
compressibility          = 4.5e-5
gen_vel                  = no
gen_temp                 = 298
gen_seed                 = 173529
constraints              = all-bonds
constraint-algorithm     = Lincs
lincs-order              = 4
lincs-iter               = 1
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