Thanks. I see now in step001. It does convert the table_a1.pot file as you said.
The issue seems to be that the LAMMPS potential file generated converts the min/max from radians to degrees, but the <step>0.01</step> isn't converted, so it tries to write out > 180 degrees in the LAMMPS file (18001 points) or up to 18001*0.01*180/3.1415 = 10314.12 degrees. Is there a special way to specify this step size after the unit conversion? Thanks for all your help with this. Here is tail of the table_a1.pot LAMMPS file. 17989 1.03064e+04 7.9841910e-04 6.9526739e-04 17990 1.03069e+04 3.9962120e-04 6.9677605e-04 17991 1.03075e+04 0.0000000e+00 6.9814120e-04 17992 1.03081e+04 -4.0036230e-04 6.9936284e-04 17993 1.03087e+04 -8.0138340e-04 7.0044097e-04 17994 1.03092e+04 -1.2029811e-03 7.0137559e-04 17995 1.03098e+04 -1.6050732e-03 7.0216670e-04 17996 1.03104e+04 -2.0075775e-03 7.0281430e-04 17997 1.03109e+04 -2.4104117e-03 7.0331839e-04 17998 1.03115e+04 -2.8134936e-03 7.0367897e-04 17999 1.03121e+04 -3.2167410e-03 7.0389604e-04 18000 1.03127e+04 -3.6200716e-03 7.0396961e-04 18001 1.03132e+04 -4.0234033e-03 7.0389966e-04 On Monday, February 13, 2017 at 3:59:10 PM UTC-5, Christoph Junghans wrote: > 2017-02-13 13:43 GMT-07:00 Joshua Moore <[email protected] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
