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?
<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] <javascript:>>:
> > 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
> >
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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