2017-02-13 12:56 GMT-07:00 Joshua Moore <[email protected]>: > Hello, > > How do people handle the fact that the LAMMPS angle potential is in degrees > and not radians? > > If I convert the angle distribution to degrees, will csg_inverse calculate > the correct comparison? Before running the actual simulation in each iteration step, csg_inverse will convert its internal format (.pot file) to a LAMMPS table (name given in the xml file), it will do the conversion from radians to degrees by default. There is also a scaling factor for the non-bonded interactions in case you need to convert from nm to Angstrom.
Christoph > > Thanks. > > Josh > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
