[gmx-developers] Restraints and external potentials and IMD

[Mark Abraham]

Hi,

On Thu, 31 Jan 2019 at 11:01 David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> Hi,
> I was browsing the API documentation and stumbled over the
> "MD restraints":
>
>
> http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/group__module__restraint.xhtml
>
> I wonder how this relates to the code in the applied-forces directory
> which is now based on the IMD module.
>
> http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/classgmx_1_1IMDModule.xhtml
>
> As I envisioned the applied-forces code, this could be a blue-print for
> all external forces, including restraints, refinement etc.
>
> I might be wrong but it seems there is parallel development of very
> similar code going on, or am I wrong?
>

Elsewhere in this list, Peter Kasson replied:

David--I think you also had a question about this code path.  The point of
generality in ongoing external force development really is the
iForceProvider work (c.f. Christian and others), and that's probably the
best place to hook in.  I don't think it's a problem at this point if
Gromacs has different interfaces for using iForceProvider code for external
interactions.

Agree that the long term ought to look like exposing interfaces to use (and
eventually add) modules that provide additional forces. At the moment the
RestraintForceProvider class in the restraint module does model
IForceProvider, so things are on a reasonable track.

Mark


> Cheers,
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205 <018-471%2042%2005>
> .
> http://www.icm.uu.se
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