2017-02-13 13:43 GMT-07:00 Joshua Moore <[email protected]>: > Hi Christoph, > > Thank you for the quick reply. Maybe I am not setting something right in > the settings.xml file, because the angle.pot file in step000 is still from 0 > to 3.1415. Also my target distribution function is from 0 to 3.1415 in > radians, calculated with csg_stat. Do I need to convert that first before > feeding it through csg_inverse to LAMMPS? step_000 doesn't run any simulation and hence there is no table_a1.pot, look in step_001.
Christoph > > <bonded> > <!-- name of the interaction --> > <name>angle</name> > <min>0.0</min> > <max>3.1415</max> > <step>0.01</step> > <inverse> > <kBT>0.59616108</kBT> > <!-- target distribution --> > <target>angle.dist.tgt</target> > <lammps> > <kBT>0.59616108</kBT> > <table>table_a1.pot</table> > </lammps> > </inverse> > </bonded> > > > > On Monday, February 13, 2017 at 3:31:56 PM UTC-5, Christoph Junghans wrote: >> >> 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. -- 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.
