(674caeb3) · Commits · 郑智淋 / lammps

doc/Section_example.html

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		@@ -45,6 +45,7 @@ Site</A>.
		<TR><TD >nemd</TD><TD > non-equilibrium MD of 2d sheared system</TD></TR>
		<TR><TD >obstacle</TD><TD > flow around two voids in a 2d channel</TD></TR>
		<TR><TD >peptide</TD><TD > dynamics of a small solvated peptide chain (5-mer)</TD></TR>
		<TR><TD >peri</TD><TD > Peridynamics example of cylinder hit by projectile</TD></TR>
		<TR><TD >pour</TD><TD > pouring of granular particles into a 3d box, then chute flow</TD></TR>
		<TR><TD >rigid</TD><TD > rigid bodies modeled as independent or coupled</TD></TR>
		<TR><TD >shear</TD><TD > sideways shear applied to 2d solid, with and without a void

doc/Section_example.txt

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		@@ -41,6 +41,7 @@ min: energy minimization of 2d LJ melt
		nemd: non-equilibrium MD of 2d sheared system
		obstacle: flow around two voids in a 2d channel
		peptide: dynamics of a small solvated peptide chain (5-mer)
		peri: Peridynamics example of cylinder hit by projectile
		pour: pouring of granular particles into a 3d box, then chute flow
		rigid: rigid bodies modeled as independent or coupled
		shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)

doc/Section_history.html

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		@@ -32,7 +32,6 @@ 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>NPT with changing box shape (Parinello-Rahman)
		<LI>bond creation potentials
		<LI>long-range point dipole solver
		<LI>torsional shear boundary conditions and temperature calculation
		<LI>charge equilibration

doc/Section_history.txt

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		@@ -29,7 +29,6 @@ are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!

		NPT with changing box shape (Parinello-Rahman)
		bond creation potentials
		long-range point dipole solver
		torsional shear boundary conditions and temperature calculation
		charge equilibration

doc/Section_intro.html

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		@@ -98,6 +98,21 @@ favorite interatomic potential, boundary condition, or atom type, see
		<A HREF = "Section_modify.html">this section</A>, which describes how you can add it to
		LAMMPS.
		</P>
		<P>General features: h4
		</P>
		<UL><LI> runs on a single processor or in parallel
		<LI> distributed-memory message-passing parallelism (MPI)
		<LI> spatial-decomposition of simulation domain for parallelism
		<LI> open-source distribution
		<LI> highly portable C++
		<LI> optional libraries needed: MPI and single-processor FFT
		<LI> easy to extend with new features and functionality
		<LI> in parallel, run one or multiple simulations simultaneously
		<LI> runs from an input script
		<LI> syntax for defining and using variables and formulas
		<LI> syntax for looping over runs and breaking out of loops
		<LI> run a series of simluations from one script
		</UL>
		<H4>Kinds of systems LAMMPS can simulate:
		</H4>
		<P>(<A HREF = "atom_style.html">atom style</A> command)
		@@ -111,7 +126,7 @@ LAMMPS.
		<LI> coarse-grained mesoscale models
		<LI> ellipsoidal particles
		<LI> point dipolar particles
		<LI> hybrid systems
		<LI> hybrid combinations of these
		</UL>
		<H4>Force fields:
		</H4>
		@@ -123,7 +138,8 @@ commands)
		<UL><LI> pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
		<LI> charged pairwise potentials: Coulombic, point-dipole
		<LI> manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), Stillinger-Weber, Tersoff, AI-REBO
		<LI> coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
		<LI> coarse-grain potentials: DPD, GayBerne, REsquared, colloidal
		<LI> mesoscopic potentials: granular, Peridynamics
		<LI> bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
		<LI> angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS)
		<LI> dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
		@@ -160,6 +176,7 @@ commands)
		<LI> harmonic (umbrella) constraint forces
		<LI> independent or coupled rigid body integration
		<LI> SHAKE bond and angle constraints
		<LI> bond breaking, formation, swapping
		<LI> walls of various kinds
		<LI> targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
		<LI> non-equilibrium molecular dynamics (NEMD)
		@@ -171,10 +188,9 @@ commands)
		</P>
		<UL><LI> velocity-Verlet integrator
		<LI> Brownian dynamics
		<LI> energy minimization via conjugate gradient relaxation
		<LI> energy minimization via conjugate gradient or steepest descent relaxation
		<LI> rRESPA hierarchical timestepping
		<LI> parallel tempering (replica exchange)
		<LI> run multiple independent simulations simultaneously
		</UL>
		<H4>Output:
		</H4>
		@@ -455,6 +471,8 @@ the list.


		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR><TD >Tersoff/ZBL potential </TD><TD > Dave Farrell (Northwestern U)</TD></TR>
		<TR><TD >peridynamics </TD><TD > Mike Parks (Sandia)</TD></TR>
		<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
		<TR><TD >GROMACS pair potentials </TD><TD > Mark Stevens (Sandia)</TD></TR>
		<TR><TD >lmp2vmd tool </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>

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