Thanks, I looked back in the archives and I see that this question is returning after a two-year hiatus. Don't worry, I didn't ask it because I want to implement minimization in Jmol! (This is something Egon and I discussed in Cologne.) I just wanted to know what this was about. I see now that the archives have enough discussion about what Sculpt is and how it works. I see it's basically a quick real-time force-field calculation/minimization package that allows a certain amount of pulling and twisting of groups and atoms.
I'm in full agreement here. If anything, what I could support would be minor interface tweaks to the applet that would better allow helper applets or JavaScript to "drive" this sort of thing, and keep Jmol as the visualization end of the operation. Right now anyone who wants to can start pushing atoms around, get all the coordinate information, measurements, etc. If someone wanted to go in this direction, I would recommend that they build accompanying pieces to Jmol -- like we have with JSpecView or even Jmol-js -- that utilize the power of Jmol without bulking Jmol up to do it all. That said, Jmol is open source. If anyone wants to develop it along these lines, feel free -- as a unique branch. But I would recommend first thinking about implementing it as a wholely separate applet that could work independently of Jmol. That could be a hugely valuable resource on its own. Bob Egon Willighagen wrote: >On Friday 06 October 2006 21:50, Eric Martz wrote: > > >>Personally, I think that adding energy minimization to Jmol is going too >>far. >> >> > >That's what I would say at this moment too. Maybe when we all have ADSL2 or >even VDSL things become differently... > > > >>I fear it would greatly increase the bulk and cumbersomeness of the >>Jmol applet -- unless it can be somehow a separate module that is not >>downloaded or interpreted by the client unless explicitly needed. In any >>case, if people wish to integrate an optional energy minimization module, I >>agree that it would have to start from an open-source base. Not knowing >>anything about open-source energy-minimization software, I'll defer to >>others. >> >> > >There are a number of open source force field programs around (GROMACS, >MOPAC7.1?/2, CDK has a basic FF too)... And with Bioclipse [1] we had a >summer student work on integration of an earlier MOPAC version into >Bioclipse, via Ghemical. > >A sculpt feature would fit in very nicely here. Can anyone tell me wether or >not the Sculpt concept is patented? > >Egon > >1.http://www.bioclipse.net/ > > > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
