[gmx-users] CompEL bulk offset parameter unavailable in gromacs 5.1.4?

[Kutzner, Carsten]

> On 18. Jun 2017, at 13:40, Vries, de, H.W. <h.w.de.vries.6 at student.rug.nl> wrote:
> 
> dear all,
> 
> I am employing the computational electrophysiology scheme in gromacs 5.1.4.
> I want to set a bulk-offset parameter, such that the scheme only does
> position exchanges in a region that is remotely enough from my protein.
> 
> However, it seems that I am not able to set the 'bulk-offset' parameter in
> any way. Literature review/companion websites however suggest that it is
> possible, but my mdout-file suggests that the option simply isn't there.
> 
Yes, some of the options are only available in newer versions of CompEL.
Please use v 2016 if you need the bulk-offset parameter.

Best,
  Carsten


> Could anyone give me clearance on this? The protocol currently swaps ions
> close to the proteins that extend out of my nanopore, and it seems to make
> my simulation unstable.
> 
> 
> best regards,
> 
> Henry de Vries
> 
> -- 
> Henry de Vries
> Student Topmaster Nanoscience
> Micromechanics of Materials Group
> tel: +31 (0)6-30520328
> office: X5113.0129
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> Groningen, Netherlands
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