48 lines
1.5 KiB
Plaintext
48 lines
1.5 KiB
Plaintext
UEF is a LAMMPS package for non-equilibrium molecular dynamics
|
|
(NEMD) under diagonal flow fields, including uniaxial and biaxial
|
|
flow. With this package, simulations under extensional flow may be
|
|
carried out for an indefinite amount of time. It is an implementation
|
|
of the boundary conditions developed by Matthew Dobson, and also uses
|
|
numerical lattice reduction as was proposed by Thomas Hunt. The
|
|
lattice reduction algorithm is from Igor Semaev. The package is
|
|
intended for simulations of homogeneous flows, and integrates the
|
|
SLLOD equations of motion.
|
|
|
|
--
|
|
|
|
This package was created by David Nicholson (davidanich@gmail.com)
|
|
at the Massachusetts Institute of Technology.
|
|
|
|
--
|
|
|
|
The following commands are contained in this package:
|
|
|
|
fix npt/uef and fix nvt/uef:
|
|
These commands perform time-integration of the SLLOD equations of
|
|
motion under constant temperature/pressure with the proper
|
|
boundary conditions for extensional flow fields.
|
|
|
|
compute pressure/uef and compute temp/uef:
|
|
These commands allow for the evaluation of pressure/ke tensors in
|
|
the reference frame corresponding to the applied flow field.
|
|
|
|
dump cfg/uef:
|
|
This command dumps coordinates in the reference frame corresponding
|
|
to the applied flow field.
|
|
|
|
For more information, visit the documentation page for fix nvt/uef
|
|
and examine the example scripts in doc/USER/uef/.
|
|
|
|
--
|
|
|
|
References:
|
|
|
|
I. Semaev, Cryptography and Lattices, 181 (2001).
|
|
|
|
M. Dobson, J. Chem. Phys., 141, 184103 (2014)
|
|
|
|
T.A. Hunt, Mol. Simul., 42, 347 (2016).
|
|
|
|
D.A. Nicholson, G.C. Rutledge, J. Chem. Phys.,145, 244903 (2016)
|
|
|