[gmx-users] Pull Code Error "unknown left hand"

[Kutzner, Carsten]

Hi,

take a look at the mdout.mdp grompp output file. There you should see
how the pull-related parameters are called in the version you were using.
Maybe you just need to use minus signs instead of the underlines.

Best,
  Carsten


> On 05 Oct 2015, at 04:25, Stella Nickerson <stella.nickerson at gmail.com> wrote:
> 
> I am attempting to pull a particle across a simulation box. I did it
> several times with version 4.6.3 but this is my first attempting to do it
> with version 5.0.4.
> 
> I modified my mdp file for the new version based on the updated tutorial (
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/05_pull.html).
> My pull code looks like this:
> 
> ; Pull code
> pull                    = yes
> pull_ngroups            = 2
> pull_ncoords            = 1
> pull_group1_name        = DMY
> pull_group2_name        = DNP
> pull_coord1_type        = umbrella
> pull_coord1_geometry    = direction_periodic
> pull_coord1_groups = 1 2
> pull_coord1_dim         = N N Y
> pull_coord1_rate        = 0.01
> pull_coord1_k           = 1000
> pull_start              = yes
> 
> I am getting an error message and several warnings. The error reads
> "Invalid enum 'yes' for variable pull, using 'no' Next time use one of:
> 'no' 'umbrella'  'constraint 'constant force.'
> 
> The warnings read "unknown left-hand 'pull_ngroups' in parameter file",
> with similar warnings for the other left-hand terms.
> 
> I tried to compile a version using my old pull code from the earlier
> version just to see what would happen and it gave fewer warnings, though it
> didn't recognize "pull_vec1." So neither the old options nor the new
> options work.
> 
> I would love some clarification on this issue.
> 
> Thanks,
> 
> Stella Nickerson
> -- 
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