Merge pull request #710 from rpleite/add-pair-ufm

\documentclass[12pt]{article}

\begin{document}

$$

	E = -\varepsilon\, \ln{\left[1-\exp{\left(-r^{2}/\sigma^{2}\right)}\right]} \qquad  r < r_c

$$

$$

  \varepsilon = p\,k_B\,T

$$

\end{document}

"tip4p/cut (o)"_pair_coul.html,

"tip4p/long (o)"_pair_coul.html,

"tri/lj"_pair_tri_lj.html,

"ufm (got)"_pair_ufm.html,

"vashishta (ko)"_pair_vashishta.html,

"vashishta/table (o)"_pair_vashishta.html,

"yukawa (gok)"_pair_yukawa.html,

solid of interest and an Einstein crystal. A detailed explanation of

how to use this command and choose its parameters for optimal

performance and accuracy is given in the paper by

"Freitas"_#Freitas. The paper also presents a short summary of the

"Freitas"_#Freitas1. The paper also presents a short summary of the

theory of nonequilibrium thermodynamic integrations.

The thermodynamic integration procedure is performed by rescaling the

dynamics of the system.

The processes described above is known as nonequilibrium thermodynamic

integration and is has been shown ("Freitas"_#Freitas) to present a

integration and is has been shown ("Freitas"_#Freitas1) to present a

much superior efficiency when compared to standard equilibrium

methods. The reason why the switching it is made in both directions

(potential to Einstein crystal and back) is to eliminate the

dissipated heat due to the nonequilibrium process. Further details

about nonequilibrium thermodynamic integration and its implementation

in LAMMPS is available in "Freitas"_#Freitas.

in LAMMPS is available in "Freitas"_#Freitas1.

The {function} keyword allows the use of two different lambda

paths. Option {1} results in a constant rate of change of lambda with

it results in better accuracy and less dissipation without any

increase in computational resources cost.

NOTE: As described in "Freitas"_#Freitas, it is important to keep the

NOTE: As described in "Freitas"_#Freitas1, it is important to keep the

center-of-mass fixed during the thermodynamic integration. A nonzero

total velocity will result in divergences during the integration due

to the fact that the atoms are 'attached' to their equilibrium

:line

:link(Freitas)

:link(Freitas1)

[(Freitas)] Freitas, Asta, and de Koning, Computational Materials

Science, 112, 333 (2016).

pair_tersoff_zbl.html

pair_thole.html

pair_tri_lj.html

pair_ufm.html

pair_vashishta.html

pair_yukawa.html

pair_yukawa_colloid.html