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Hi Joe-- The following is my understanding: > What is the legal status of XPLOR-NIH with respect to code > previously contributed to CNS? I am wondering if it is possible > for any of the original CNS contributors to take code they > wrote for CNS outside of Brunger's lab, and contribute it to > XPLOR-NIH? That seems like it's more a question of the status of the CNS code, than of XPLOR-NIH. CNS is outside the scope of the Accelrys/NIH agreement. > > Also, how much freedom/responsiblity do users have in code > modifications? The lincense in the source dir states to report > modifications to Yale. Thanks for alerting me that the old XPLOR license was still included- I have removed it and replaced it with an appropriate version. Additions to XPLOR-NIH certainly do not require their submission to Yale. Modifications of XPLOR-NIH should be contributed back to NIH: we believe that it's generally in everyone's interest. > The download license seems to request > modifications to be sent to NIH. Do authors of modifications > retain rights to those modifications, and can we redistribute > them? The agreement we have with Accelrys divides the code into two pieces: original XPLOR source and that developed at NIH, and Other, with the former being Accelrys' property. We are not allowed to redistribute the Accelrys code for commercial use, without special agreement/permission. Therefore, to make our code as generally useful as possible, we've eschewed the Fortran XPLOR interface in favor of the new C++/scripting interface. We're happy to take contributions of Fortran code, but, for the most part, no longer develop it. While the authors of modifications obviously retain the rights to those modifications, they only do so outside the context of XPLOR-NIH. In other words, they do not have the right to redistribute XPLOR-NIH, only the modifications. Common sense also dictates that XPLOR-NIH code which has been trivially modified also cannot be redistributed. > > For the short term, I would like to utilize parts of XPLOR-NIH > as a crystallographic force-field engine, as a sort of library. sounds reasonable, but recall that XPLOR's crystallographic code is somewhat dated. You probably understand this better than I. > > Long term plans would probably be to contribute code to > XPLOR-NIH, but it would be nice to know that contributions are > legally protected long term from for-profit groups, to avoid > the CNS/CNX scenario. While the agreement gives Accelrys access to the XPLOR-NIH source, they do not have ownership rights over NIH-developed code. > > How much interest do the XPLOR-NIH developers have in > implementing high-quality force fileds, like MMFF for ligands, > good attempts at eletrostatics, etc? It seems there is some > interest, since you've added Generalized Borne. > We're interested, but have limited resources to contribute to such effort. The GB code was developed by Tom Simonson, and incorporated by us. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQE+Np+6PK2zrJwS/lYRAgovAJ4jxaIzfCaP5hGr9I9emaAhazyQdQCdE0/p 14ZGAK9hXtf6RWz3cV7dHFw= =Z/wh -----END PGP SIGNATURE-----
