spce/tf tutorial: gromacs 4.6-dev-20120924-c42f47a does not recognize AdResS options

[massimo sandal]

Hi,

I am trying to run the SPCE/TF tutorial, and apparently gromacs-4.6 does not recognize AdResS-specific options in the MDP. I have recompiled and reinstalled both Gromacs 4.6 from the git repo and VOTCA to their latest versions, to no avail. At step_001 , grompp dies with the following warnings:

 WARNING 1 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_type' in parameter file

 WARNING 2 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_ex_width' in parameter file

 WARNING 3 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_hy_width' in parameter file

 WARNING 4 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_interface_correction' in parameter file

 WARNING 5 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_reference_coords' in parameter file

 WARNING 6 [file grompp.mdp, line 116]:
   Unknown left-hand 'adress_cg_grp_names' in parameter file

Any hint on what am I doing wrong?

thanks,
Massimo

[Christoph Junghans]

2012/9/30 massimo sandal <device...@gmail.com>:

There was a slight change when we merged AdResS into gromacs 4.6.
One needs to add the line
adress = yes
in the mdp file. That should have been added in the version >=1.2.3 of
csg-tutorials.

Which version of csg-tutorials are you using?

Christoph

>
> thanks,
> Massimo
>
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Christoph Junghans
Web: http://www.compphys.de

[ms]

On 01/10/12 06:48, Christoph Junghans wrote:

> There was a slight change when we merged AdResS into gromacs 4.6.
> One needs to add the line
> adress = yes
> in the mdp file. That should have been added in the version >=1.2.3 of
> csg-tutorials.
>
> Which version of csg-tutorials are you using?
>

Sorry for late reply. Indeed you were right -I was using 1.2.2 ; with
1.2.3 everything works.

Thanks and sorry for wasting your time,
Massimo

> Christoph
>
>>
>> thanks,
>> Massimo
>>
>> --
>> You received this message because you are subscribed to the Google Groups
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>> To unsubscribe from this group, send email to
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>
>
>


--

Massimo Sandal, Ph.D.
http://devicerandom.org