(f55630f3) · Commits · 郑智淋 / lammps

doc/Eqs/pair_airebo.tex

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		\documentclass[12pt]{article}

		\begin{document}

		$$
		E = \frac{1}{2} \sum_i \sum_{j \neq i}
		\left[ E^{REBO}_{ij} + E^{LJ}_{ij} +
		\sum_{k \neq i,j} \sum_{l \neq i,j,k} E^{TORSION}_{kijl} \right]
		$$

		\end{document}
		No newline at end of file

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		@@ -31,12 +31,13 @@ GranFlow for granular materials.
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!
		</P>
		<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
		<UL><LI>more complete per-atom energy and stress computations
		<LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
		<LI>torsional shear boundary conditions and temperature calculation
		<LI>NPT with changing box shape (Parinello-Rahman)
		<LI>bond creation potentials
		<LI>long-range point dipole solver
		<LI>REBO bond-order potential
		<LI>charge equilibration
		<LI>ReaxFF force field from Bill Goddard's group
		</UL>
		<HR>

+2 −1

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		@@ -28,12 +28,13 @@ These are new features we'd like to eventually add to LAMMPS. Some
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!

		more complete per-atom energy and stress computations
		Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
		torsional shear boundary conditions and temperature calculation
		NPT with changing box shape (Parinello-Rahman)
		bond creation potentials
		long-range point dipole solver
		REBO bond-order potential
		charge equilibration
		ReaxFF force field from Bill Goddard's group :ul

		:line

+5 −2

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		@@ -129,9 +129,10 @@ commands)
		<LI> dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
		<LI> improper potentials: harmonic, cvff, class 2 (COMPASS)
		<LI> hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simlulation
		<LI> overlayed potentials: multiple pair potentials can be superposed
		<LI> polymer potentials: all-atom, united-atom, bead-spring, breakable
		<LI> water potentials: TIP3P, TIP4P, SPC
		<LI> long-range Coulombics: Ewald, PPPM (similar to particle-mesh Ewald)
		<LI> long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
		<LI> CHARMM, AMBER, OPLS force-field compatibility
		</UL>
		<H4>Creation of atoms:
		@@ -181,8 +182,10 @@ commands)
		<UL><LI> log file of thermodynanmic info
		<LI> text dump files of atom coords, velocities, other per-atom quantities
		<LI> binary restart files
		<LI> per-atom energy, stress, centro-symmetry parameter
		<LI> per-atom quantities (energy, stress, centro-symmetry parameter, etc)
		<LI> user-defined system-wide (log file) or per-atom (dump file) calculations
		<LI> spatial and time averaging of per-atom quantities
		<LI> time averaging of system-wide quantities
		<LI> atom snapshots in native, XYZ, XTC, DCD formats
		</UL>
		<H4>Pre- and post-processing:

+6 −2

Original line number	Diff line number	Diff line
		@@ -130,9 +130,11 @@ commands)
		improper potentials: harmonic, cvff, class 2 (COMPASS)
		hybrid potentials: multiple pair, bond, angle, dihedral, improper \
		potentials can be used in one simlulation
		overlayed potentials: multiple pair potentials can be superposed
		polymer potentials: all-atom, united-atom, bead-spring, breakable
		water potentials: TIP3P, TIP4P, SPC
		long-range Coulombics: Ewald, PPPM (similar to particle-mesh Ewald)
		long-range Coulombics and dispersion: Ewald, \
		PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
		CHARMM, AMBER, OPLS force-field compatibility :ul

		Creation of atoms: :h4
		@@ -178,8 +180,10 @@ Output: :h4
		log file of thermodynanmic info
		text dump files of atom coords, velocities, other per-atom quantities
		binary restart files
		per-atom energy, stress, centro-symmetry parameter
		per-atom quantities (energy, stress, centro-symmetry parameter, etc)
		user-defined system-wide (log file) or per-atom (dump file) calculations
		spatial and time averaging of per-atom quantities
		time averaging of system-wide quantities
		atom snapshots in native, XYZ, XTC, DCD formats :ul

		Pre- and post-processing: :h4