On Tue, Jun 24, 2014 at 11:22 PM, Geoffrey Hutchison <geo...@pitt.edu> wrote: >> It cannot at this time - I have been looking into LAMMPS, and how we >> might produce input for MD codes in general but we don't have anything >> working yet (that I am aware of at least). > > That's not quite right. There were some patches for Avogadro v1 to write > simple LAMMPS input. The main problem has been that people have requested the > feature, but not really outlined what they would want a LAMMPS generator to > do. (There are just way too many LAMMPS options.)
Sorry - I missed, and thought we had ported most of the input generators to Avogadro 2 it. It is in the quantuminput folder which is kind of confusing ;-) I would love to look at porting it too, and seeing what options people might like there. Thanks for pointing that out. > > Arun, can you explain a bit what you do with LAMMPS and what you might want > an Avogadro interface to do? > > Perhaps if we can identify key features that people use a lot, we can do > something similar to the quantum codes. That would be great to look into, I would really like to extend what we do to some of the major MD codes. > > P.S. There are a number of LAMMPS users here at Pitt and Carnegie Mellon, but > no one has been able to give me more than just "oh, I'd like one please." A > few paragraphs or a sketch of what an interface would do is extremely helpful. > If I came out to Pittsburgh is there any chance of meeting with some of them do you think? I would love to explore this further, and have been digging into LAMMPS and GROMACS. Thanks, Marcus ------------------------------------------------------------------------------ Open source business process management suite built on Java and Eclipse Turn processes into business applications with Bonita BPM Community Edition Quickly connect people, data, and systems into organized workflows Winner of BOSSIE, CODIE, OW2 and Gartner awards http://p.sf.net/sfu/Bonitasoft _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
