[gmx-developers] Setting pull-group1-pbcatom
vedran at miletic.net
Tue Feb 21 12:37:20 CET 2017
On 02/21/2017 04:05 AM, Berk Hess wrote:
> 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 ?
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