[gmx-users] right hand side error

[Mark Abraham]

Hi,

This is a side effect of a recent bug fix. There is no support for
"pressure coupling groups," so tau-p and ref-p should only take one
argument, and you're being warned about your attempt to provide two
arguments, because grompp can't tell what error you might be making.
(Compressibility is a different matter.)

Mark

On Thu, 3 Mar 2016 09:12 Albert <mailmd2011 at gmail.com> wrote:

> Hello:
>
> I am running command line:
>
>   gmx_mpi grompp -f step7_production.mdp -c step6.6_equilibration.gro -n
> index.ndx -p topol.top -o md.tpr
>
> in Gromacs-5.1.2. but it always failed with messages:
>
>
>
> ERROR 1 [file step7_production.mdp, line 42]:
>    Right hand side '5.0  5.0' for parameter 'tau_p' in parameter file is
> not
>    a real value
>
>
> here are my settings:
>
> cutoff-scheme           = Verlet
> nstlist                 = 40
> rlist                   = 1.2
> coulombtype             = pme
> rcoulomb                = 1.2
> vdwtype                 = Cut-off
> vdw-modifier            = Force-switch
> rvdw_switch             = 1.0
> rvdw                    = 1.2
> ;
> tcoupl                  = Nose-Hoover
> tc_grps                 = PROT   MEMB   SOL_ION
> tau_t                   = 1.6    1.6    1.6
> ref_t                   = 310 310 310
> ;
> pcoupl                  = Parrinello-Rahman
> pcoupltype              = semiisotropic
> tau_p                   = 5.0   5.0
> compressibility         = 4.5e-5  4.5e-5
> ref_p                   = 1.0     1.0
> ;
> constraints             = h-bonds
> constraint_algorithm    = LINCS
> continuation            = yes
> ;
>
>
> I don't know what's the problem....
>
> Thank you very much
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>