[gmx-developers] Setting pull-group1-pbcatom

Vedran Miletić vedran at miletic.net
Tue Feb 21 12:37:20 CET 2017

On 02/21/2017 04:05 AM, Berk Hess wrote:
> Hi,
> If you want to pull on a fixed slice in space, you should not use a PBC
> atom as reference, but the middle of the slab.

True, but I don't have that option right now. It's either -1, a middle
atom in the list of atom indices, or a particular atom.

Also, this does not explain why the issue of moving COM disappears with
pbcatom set to -1.

> What you want is more of an acceleration functionality than COM pulling.

Possibly, but right now I don't see how would one go about implementing
that. Can you provide a rough sketch, perhaps at [1]?


> Cheers,
> Berk

[1] https://gerrit.gromacs.org/#/c/6283/

Vedran Miletić

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