[gmx-users] Library file table.xvg not found in current dir nor in default directories

[Steven Neumann]

Sorry I get the error with mdrun not grompp which works fine


On Fri, Jul 18, 2014 at 1:41 PM, Steven Neumann <s.neumann08 at gmail.com>
wrote:

> Dear Users,
>
> My system includes 5 types of beads (coarse-grain) - 15 tabulated
> potentials.
>
> My mdp:
>
> integrator               = md
> tinit                    = 0.0
> dt                       = 0.01
> nsteps                   = 1400000    ; 10 ns and 10 nm
> nstcomm                  = 100
> nstcalcenergy         = 100
>
> nstxout             = 0
> nstvout               = 0
> nstenergy            = 0
> nstlog                   = 1000
> nstxtcout                = 100
>
>
> energygrps               = ACI BAS GLY NON POL
> energygrp_table          = ACI ACI ACI BAS ACI GLY ACI NON ACI POL BAS BAS
> BAS GLY GLY GLY GLY NON GLY POL NON BAS NON NON POL BAS POL NON POL POL
> table-extension         = 1.0
>
>
> nstlist                  = 10
> ns_type                  = grid
> pbc                      = xyz
> rlist                    = 2.0
>
>
> coulombtype          = User
> rcoulomb                 = 2.0
>
> vdw_type                 = User
> rvdw                     = 2.0
>
>
> tcoupl               = V-rescale
> tc_grps               = System
> tau_t                 = 0.1
> ref_t                 = 300
> pcoupl             = no
>
> gen_vel                  = no
> continuation           = yes
>
>
> constraints              = none
> constraint_algorithm     = Lincs
> lincs_iter              = 1
> lincs_order              = 4
>
>
> I have 15 tables for tabulated potentials: table_X_X.xvg as above in the
> mdp.
>
> when I run grompp I get the error:
>
> Library file table.xvg not found in current dir nor in default directories
>
> Seems like additional group is specified if gmx is looking for table.xvg
>
> So I observe tpr file:
> energygrp_flags[  0]: 2 2 2 2 2 0
> > energygrp_flags[  1]: 2 2 2 2 2 0
> > energygrp_flags[  2]: 2 2 2 2 2 0
> > energygrp_flags[  3]: 2 2 2 2 2 0
> > energygrp_flags[  4]: 2 2 2 2 2 0
> > energygrp_flags[  5]: 0 0 0 0 0 0
>
> And indeed there are 6 energy groups read but in my mdp there are only 5.
> Would you please advise?
>
> Steven
>
>