<div dir="ltr">Hi,<br><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 31 Jan 2019 at 11:01 David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
I was browsing the API documentation and stumbled over the<br>
"MD restraints":<br>
<br>
<a href="http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/group__module__restraint.xhtml" rel="noreferrer" target="_blank">http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/group__module__restraint.xhtml</a><br>
<br>
I wonder how this relates to the code in the applied-forces directory <br>
which is now based on the IMD module.<br>
<a href="http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/classgmx_1_1IMDModule.xhtml" rel="noreferrer" target="_blank">http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/doxygen/html-lib/classgmx_1_1IMDModule.xhtml</a><br>
<br>
As I envisioned the applied-forces code, this could be a blue-print for <br>
all external forces, including restraints, refinement etc.<br>
<br>
I might be wrong but it seems there is parallel development of very <br>
similar code going on, or am I wrong?<br></blockquote><div><br></div><div>Elsewhere in this list, Peter Kasson replied:</div><div><br></div><div>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.</div><div><br></div><div>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.</div><div><br></div><div>Mark</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Cheers,<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Head of Department, Cell & Molecular Biology, Uppsala University.<br>
Box 596, SE-75124 Uppsala, Sweden. Phone: <a href="tel:018-471%2042%2005" value="+46184714205" target="_blank">+46184714205</a>.<br>
<a href="http://www.icm.uu.se" rel="noreferrer" target="_blank">http://www.icm.uu.se</a><br>
-- <br>
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