[gmx-users] Pull Code Error "unknown left hand"
ckutzne at gwdg.de
Mon Oct 5 09:09:52 CEST 2015
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.
> 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 (
> 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.
> Stella Nickerson
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