Dear all,
How can I get the solvent rdf around a rigid body? the rigid body is semi-spherical in shape, would you show me how I can handle in lammps if it’s possible at all? How about VMD? I can get rdf in VMD but I don’t know how to handle this problem there.
Best,
Kasra.
Dear all,
How can I get the solvent rdf around a rigid body? the rigid body is
semi-spherical in shape, would you show me how I can handle in lammps if
it's possible at all? How about VMD? I can get rdf in VMD but I don't know
how to handle this problem there.
there is no simple answer to this. the g(r) for atoms is a well defined
entity, but you'd first have to define what exactly the kind of
distribution function that you are after would have to represent and what
you want to learn from it.
axel.
Basically, what I want is the solvent density distribution around this spherical rigid body. So I thought that I can benefit from the concept of rdf, as there is no spherical bin to define and use fix ave/spatial.
Best,
Kasra.
Basically, what I want is the solvent density distribution around this
spherical rigid body. So I thought that I can benefit from the concept of
rdf, as there is no spherical bin to define and use fix ave/spatial.
just pick a single atom in the center of the rigid body and compute the
g(r) around it then. trivial to do in VMD, for example.
axel.