Dear LAMMPS users and developers,
I have been working on a package for non-equilibrium molecular dynamics under extensional flow fields called UEF, available here:
https://github.com/RutledgeGroupMIT/UEF
This is an implementation of a recent method that was first introduced by Thomas Hunt (https://arxiv.org/abs/1310.3905) and later refined by Matthew Dobson (https://arxiv.org/abs/1408.7078). It can be used to impose any flow field with a diagonal, traceless rate-of-deformation tension, including uniaxial and biaxial flow fields. For those familiar with NEMD, it is similar to the “Kraynik-Reinelt” boundary condition but for 3D, rather then 2D, extensional flow fields.
If the developers this this package is a suitable candidate for future inclusion in the LAMMPS distribution, I am interested in preparing it as a “USER” package. Please let me know if this would be of interest, and I will prepare a pull request. In the meantime, I encourage any interested parties to try out the package. I have tested it in the stable 17Nov16 version of LAMMPS, and the most recent 21Dec16 patch.
Thank you,
-David Nicholson
Dear LAMMPS users and developers,
I have been working on a package for non-equilibrium molecular dynamics
under extensional flow fields called UEF, available here:
https://github.com/RutledgeGroupMIT/UEF
This is an implementation of a recent method that was first introduced by
Thomas Hunt (https://arxiv.org/abs/1310.3905) and later refined by Matthew
Dobson (https://arxiv.org/abs/1408.7078). It can be used to impose any flow
field with a diagonal, traceless rate-of-deformation tension, including
uniaxial and biaxial flow fields. For those familiar with NEMD, it is
similar to the "Kraynik-Reinelt" boundary condition but for 3D, rather then
2D, extensional flow fields.
If the developers this this package is a suitable candidate for future
inclusion in the LAMMPS distribution, I am interested in preparing it as a
"USER" package. Please let me know if this would be of interest, and I will
prepare a pull request. In the meantime, I encourage any interested parties
to try out the package. I have tested it in the stable 17Nov16 version of
LAMMPS, and the most recent 21Dec16 patch.
please see http://lammps.sandia.gov/doc/Section_modify.html#submitting-new-features-for-inclusion-in-lammps
for details and requirements for submitting code for inclusion to
LAMMPS. please note, that the github tutorial is currently outdated
and in need of an update (the author is working on it). the main
difference is that submissions should now be relative to the "master"
branch. some additional info is in this announcement:
http://lammps.sandia.gov/threads/msg64111.html
axel.