Dear VOTCA users,
I have a question about radial distribution functions from csg_stat.
I have obtained radial distribution functions and used them for iterative
boltzmann inversion to derive non-bonded tabulated potentials. After some
iterations, the calculated radial distribution functions were well matched
with reference RDF from csg_stat. Then, I used the obtained tabulated
potentials for lammps simulations.
From the lammps simulation with tabulated potentials, the liquid polymer
system has higher density (1.3 g/cc) than the experimental density (1.07
g/cc) when I do not consider 1-3 bead pairs which are those separated by 3
bonds. However, when I applied 1-3 interactions, the simulational density
is in good agreement with experimental density.
I think that the reference radial distribution functions from csg_stat
are calculated with pairs of beads directly bonded to each other as well as
non-bonded pairs.
Is this correct?
Thank you.
Best regards,
Changwoon Jang
--
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.
