[gmx-users] Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values

[aiswarya pawar]

Yes it worked. Thanks :)

On Tue, Jan 17, 2012 at 10:26 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> aiswarya pawar wrote:
>
>> Hi users,
>>
>> Am trying to run the grimaces gpu version. I receive an error while doing
>> the nvt step . my nvt.mdp file goes like this=
>>
>> ; VARIOUS PREPROCESSING OPTIONS
>> title                    = NVT simulation (constant number, volume and
>> temperature)
>> cpp                      = /lib/cpp
>>
>> ; RUN CONTROL PARAMETERS
>> integrator               = md
>> dt                       = 0.002
>> nsteps                   = 1250
>>
>> ; OUTPUT CONTROL OPTIONS
>> nstxout                  = 0                    ; No output, except for
>> last frame (coordinates)
>> nstvout                  = 0                    ; No output, except for
>> last frame (velocities)
>> nstfout                  = 0                    ; No output, except for
>> last frame (forces)
>> nstlog                   = 1                    ; Write every step to the
>> log nstenergy                = 5                    ; Write energies at
>> every step
>> nstxtcout                = 0                    ; Do not write a
>> compressed trajectory
>> energygrps               = System               ; Write energy
>> information separately for these groups
>>
>> ; NEIGHBORSEARCHING PARAMETERS
>> nstlist                  = 5
>> ns-type                  = Grid
>> pbc                      = xyz
>> rlist                    = 0.9
>>
>> ; OPTIONS FOR ELECTROSTATICS AND VDW
>> coulombtype              = PME
>> rcoulomb                 = 0.9
>> epsilon_rf               = 54
>> vdw-type                 = Cut-off
>> rvdw                     = 1.4
>>
>> ; Temperature coupling  tcoupl                   = Berendsen
>> tc-grps                  = System
>> tau_t                    = 0.1      0.1
>> ref_t                    = 300      300
>>
>> ; Pressure coupling     pcoupl                   = no
>>
>> ; OPTIONS FOR BONDS    constraints              = hbonds
>>
>>
>> i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and
>> 2 tau_t values"
>>
>> please tell me whats wrong.
>>
>>
> Precisely what it says.  You specify one group to be coupled (System), but
> then provide coupling information for two groups.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
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