Dear Bob, >> You have many examples of CML files in R.E.DD.B. >> See for instance complex projects in R.E.DD.B.: >> http://q4md-forcefieldtools.org/REDDB/up/W-46/ >> or >> http://q4md-forcefieldtools.org/REDDB/up/F-60/ > > I don't see anything about atomType there.
Yes, this is not implemented yet: those CML files are regular CML files without force field atom types. I just wait for this new feature to be implemented in the CML file format. It will take 5 minutes to update the mol2cml.pl script. However, before to implement this in R.E.DD.B., I need to know the official keyword to define the force field atom types in the CML file format: <scalar dictRef="jmol:forcefield">CT</scalar> ? or <scalar dictRef="jmol:ffatomtype">CT</scalar> ? If you decide to add this new feature in the CML file format, we could go one step further and we could also imagine to add other features in the CML file i.e. allowing the CML file format to handle a real force field library! regards, Francois ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
