From d3d29d35af2b9efc99173d7e747dde31ba5290f2 Mon Sep 17 00:00:00 2001
From: sjplimp
See (MacKerell) for a description of the CHARMM force -field. See (Cornell) for a description of the AMBER force +
See (MacKerell) for a description of the CHARMM force +field. See (Cornell) for a description of the AMBER force field.
These style choices compute force field formulas that are consistent with common options in CHARMM or AMBER. See each command’s @@ -389,7 +389,7 @@ atoms involved in the bond, angle, or torsion terms. DREIDING has an explicit hydrogen bond term to describe interactions involving a hydrogen atom on very electronegative atoms (N, O, F).
-See (Mayo) for a description of the DREIDING force field
+See (Mayo) for a description of the DREIDING force field
These style choices compute force field formulas that are consistent with the DREIDING force field. See each command’s documentation for the formula it computes.
@@ -587,7 +587,7 @@ computations between frozen atoms by using this command:The TIP3P water model as implemented in CHARMM -(MacKerell) specifies a 3-site rigid water molecule with +(MacKerell) specifies a 3-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the 3 atoms. In LAMMPS the fix shake command can be used to hold the two O-H bonds and the H-O-H angle rigid. A bond style of @@ -766,7 +766,7 @@ the partial charge assignemnts change:
See the (Berendsen) reference for more details on both +
See the (Berendsen) reference for more details on both the SPC and SPC/E models.
Wikipedia also has a nice article on water models.
with an additional Urey_Bradley term based on the distance r between the 1st and 3rd atoms in the angle. K, theta0, Kub, and Rub are coefficients defined for each angle type.
-See (MacKerell) for a description of the CHARMM force +
See (MacKerell) for a description of the CHARMM force field.
The following coefficients must be defined for each angle type via the angle_coeff command as in the example above, or in diff --git a/doc/html/angle_class2.html b/doc/html/angle_class2.html index 7ecdcae37a..9c5073c4b5 100644 --- a/doc/html/angle_class2.html +++ b/doc/html/angle_class2.html @@ -151,7 +151,7 @@
where Ea is the angle term, Ebb is a bond-bond term, and Eba is a bond-angle term. Theta0 is the equilibrium angle and r1 and r2 are the equilibrium bond lengths.
-See (Sun) for a description of the COMPASS class2 force field.
+See (Sun) for a description of the COMPASS class2 force field.
Coefficients for the Ea, Ebb, and Eba formulas must be defined for each angle type via the angle_coeff command as in the example above, or in the data file or restart files read by the diff --git a/doc/html/angle_cosine_periodic.html b/doc/html/angle_cosine_periodic.html index d733a4a9e7..8fb86c916a 100644 --- a/doc/html/angle_cosine_periodic.html +++ b/doc/html/angle_cosine_periodic.html @@ -151,7 +151,7 @@ used for an octahedral complex and n = 3 might be used for a trigonal center:
where C, B and n are coefficients defined for each angle type.
-See (Mayo) for a description of the DREIDING force field
+See (Mayo) for a description of the DREIDING force field
The following coefficients must be defined for each angle type via the angle_coeff command as in the example above, or in the data file or restart files read by the read_data diff --git a/doc/html/bond_class2.html b/doc/html/bond_class2.html index dce4a2b06d..696c3d1c22 100644 --- a/doc/html/bond_class2.html +++ b/doc/html/bond_class2.html @@ -147,7 +147,7 @@
The class2 bond style uses the potential
where r0 is the equilibrium bond distance.
-See (Sun) for a description of the COMPASS class2 force field.
+See (Sun) for a description of the COMPASS class2 force field.
The following coefficients must be defined for each bond type via the bond_coeff command as in the example above, or in the data file or restart files read by the read_data diff --git a/doc/html/bond_fene.html b/doc/html/bond_fene.html index 5a18de630d..f136e86c5f 100644 --- a/doc/html/bond_fene.html +++ b/doc/html/bond_fene.html @@ -150,7 +150,7 @@
The fene bond style uses the potential
to define a finite extensible nonlinear elastic (FENE) potential -(Kremer), used for bead-spring polymer models. The first +(Kremer), used for bead-spring polymer models. The first term is attractive, the 2nd Lennard-Jones term is repulsive. The first term extends to R0, the maximum extent of the bond. The 2nd term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.
diff --git a/doc/html/bond_fene_expand.html b/doc/html/bond_fene_expand.html index 9a0d3c81c5..d0d7bdcfd5 100644 --- a/doc/html/bond_fene_expand.html +++ b/doc/html/bond_fene_expand.html @@ -147,7 +147,7 @@The fene/expand bond style uses the potential
to define a finite extensible nonlinear elastic (FENE) potential -(Kremer), used for bead-spring polymer models. The first +(Kremer), used for bead-spring polymer models. The first term is attractive, the 2nd Lennard-Jones term is repulsive.
The fene/expand bond style is similar to fene except that an extra shift factor of delta (positive or negative) is added to r to diff --git a/doc/html/compute_saed.html b/doc/html/compute_saed.html index a42da1c77b..2f88ae8f11 100644 --- a/doc/html/compute_saed.html +++ b/doc/html/compute_saed.html @@ -169,7 +169,7 @@
Define a computation that calculates electron diffraction intensity as -described in (Coleman) on a mesh of reciprocal lattice nodes +described in (Coleman) on a mesh of reciprocal lattice nodes defined by the entire simulation domain (or manually) using simulated radiation of wavelength lambda.
The electron diffraction intensity I at each reciprocal lattice point diff --git a/doc/html/compute_xrd.html b/doc/html/compute_xrd.html index 278301034a..d594e6ce55 100644 --- a/doc/html/compute_xrd.html +++ b/doc/html/compute_xrd.html @@ -167,7 +167,7 @@
Define a computation that calculates x-ray diffraction intensity as described -in (Coleman) on a mesh of reciprocal lattice nodes defined +in (Coleman) on a mesh of reciprocal lattice nodes defined by the entire simulation domain (or manually) using a simulated radiation of wavelength lambda.
The x-ray diffraction intensity, I, at each reciprocal lattice point, k, diff --git a/doc/html/dihedral_charmm.html b/doc/html/dihedral_charmm.html index 7e484d1e67..629d2161b3 100644 --- a/doc/html/dihedral_charmm.html +++ b/doc/html/dihedral_charmm.html @@ -152,9 +152,9 @@
The charmm dihedral style uses the potential
-See (MacKerell) for a description of the CHARMM force +
See (MacKerell) for a description of the CHARMM force field. This dihedral style can also be used for the AMBER force field -(see comment on weighting factors below). See (Cornell) +(see comment on weighting factors below). See (Cornell) for a description of the AMBER force field.
The following coefficients must be defined for each dihedral type via the dihedral_coeff command as in the example above, or in diff --git a/doc/html/dihedral_class2.html b/doc/html/dihedral_class2.html index a796fdfb4e..931013ddec 100644 --- a/doc/html/dihedral_class2.html +++ b/doc/html/dihedral_class2.html @@ -156,7 +156,7 @@ Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.
Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium bond lengths.
-See (Sun) for a description of the COMPASS class2 force field.
+See (Sun) for a description of the COMPASS class2 force field.
Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas must be defined for each dihedral type via the dihedral_coeff command as in the example above, diff --git a/doc/html/fix_lb_fluid.html b/doc/html/fix_lb_fluid.html index 201785ea67..5f779c9a19 100644 --- a/doc/html/fix_lb_fluid.html +++ b/doc/html/fix_lb_fluid.html @@ -210,7 +210,7 @@ finite difference LB integrator is used. If LBtype is set equal to functions,
Full details of the lattice-Boltzmann algorithm used can be found in -Mackay et al..
+Mackay et al..The fluid is coupled to the MD particles described by group-ID through a velocity dependent force. The contribution to the fluid force on a given lattice mesh site j due to MD particle alpha is @@ -242,7 +242,7 @@ using the setArea keyword.
The user also has the option of specifying their own value for the force coupling constant, for all the MD particles associated with the fix, through the use of the setGamma keyword. This may be useful -when modelling porous particles. See Mackay et al. for a +when modelling porous particles. See Mackay et al. for a detailed description of the method by which the user can choose an appropriate gamma value.
If the keyword trilinear is used, the trilinear stencil is used to interpolate the particle nodes onto the fluid mesh. By default, the immersed boundary method, Peskin stencil is used. Both of these -interpolation methods are described in Mackay et al..
+interpolation methods are described in Mackay et al..If the keyword D3Q19 is used, the 19 velocity (D3Q19) lattice is used by the lattice-Boltzmann algorithm. By default, the 15 velocity (D3Q15) lattice is used.
@@ -371,7 +371,7 @@ the fluid densities and velocities at each lattice site are printed to the screen every N timesteps.For further details, as well as descriptions and results of several -test runs, see Mackay et al.. Please include a citation to +test runs, see Mackay et al.. Please include a citation to this paper if the lb_fluid fix is used in work contributing to published research.
The equations of motion used are those of Shinoda et al in (Shinoda), which combine the hydrostatic equations of -Martyna, Tobias and Klein in (Martyna) with the strain +Martyna, Tobias and Klein in (Martyna) with the strain energy proposed by Parrinello and Rahman in -(Parrinello). The time integration schemes closely +(Parrinello). The time integration schemes closely follow the time-reversible measure-preserving Verlet and rRESPA -integrators derived by Tuckerman et al in (Tuckerman).
+integrators derived by Tuckerman et al in (Tuckerman).The thermostat parameters for fix styles nvt and npt is specified using the temp keyword. Other thermostat-related keywords are @@ -402,7 +402,7 @@ freedom. A value of 0 corresponds to no thermostatting of the barostat variables.
The mtk keyword controls whether or not the correction terms due to Martyna, Tuckerman, and Klein are included in the equations of motion -(Martyna). Specifying no reproduces the original +(Martyna). Specifying no reproduces the original Hoover barostat, whose volume probability distribution function differs from the true NPT and NPH ensembles by a factor of 1/V. Hence using yes is more correct, but in many cases the difference is @@ -411,7 +411,7 @@ negligible.
scheme at little extra cost. The initial and final updates of the thermostat variables are broken up into tloop substeps, each of length dt/tloop. This corresponds to using a first-order -Suzuki-Yoshida scheme (Tuckerman). The keyword ploop +Suzuki-Yoshida scheme (Tuckerman). The keyword ploop does the same thing for the barostat thermostat.The keyword nreset controls how often the reference dimensions used to define the strain energy are reset. If this keyword is not used, diff --git a/doc/html/fix_pimd.html b/doc/html/fix_pimd.html index 6d835d4fc4..9fd1a77fa6 100644 --- a/doc/html/fix_pimd.html +++ b/doc/html/fix_pimd.html @@ -171,7 +171,7 @@ index (the second term in the effective potential above). The quasi-beads also interact with the two neighboring quasi-beads through the spring potential in imaginary-time space (first term in effective potential). To sample the canonical ensemble, a Nose-Hoover massive -chain thermostat is applied (Tuckerman). With the +chain thermostat is applied (Tuckerman). With the massive chain algorithm, a chain of NH thermostats is coupled to each degree of freedom for each quasi-bead. The keyword temp sets the target temperature for the system and the keyword nhc sets the diff --git a/doc/html/improper_class2.html b/doc/html/improper_class2.html index 495228c950..0d190caf4c 100644 --- a/doc/html/improper_class2.html +++ b/doc/html/improper_class2.html @@ -165,7 +165,7 @@ theta angles, since it is always the center atom.
Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L would exist for an improper to be defined between the 4 atoms, but this is not required.
-See (Sun) for a description of the COMPASS class2 force field.
+See (Sun) for a description of the COMPASS class2 force field.
Coefficients for the Ei and Eaa formulas must be defined for each improper type via the improper_coeff command as in the example above, or in the data file or restart files read by the diff --git a/doc/html/improper_umbrella.html b/doc/html/improper_umbrella.html index 278f2db6d2..716c7c95c2 100644 --- a/doc/html/improper_umbrella.html +++ b/doc/html/improper_umbrella.html @@ -154,7 +154,7 @@ axis and the IJK plane:
If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier in between.
-See (Mayo) for a description of the DREIDING force field.
+See (Mayo) for a description of the DREIDING force field.
The following coefficients must be defined for each improper type via the improper_coeff command as in the example above, or in the data file or restart files read by the diff --git a/doc/html/pair_charmm.html b/doc/html/pair_charmm.html index aa95dafcfd..61434f9e63 100644 --- a/doc/html/pair_charmm.html +++ b/doc/html/pair_charmm.html @@ -222,7 +222,7 @@ additional switching function S(r) that ramps the energy and force smoothly to zero between an inner and outer cutoff. It is a widely used potential in the CHARMM MD code. -See (MacKerell) for a description of the CHARMM force +See (MacKerell) for a description of the CHARMM force field.
Both the LJ and Coulombic terms require an inner and outer cutoff. diff --git a/doc/html/pair_class2.html b/doc/html/pair_class2.html index 0d814a4666..811c54043a 100644 --- a/doc/html/pair_class2.html +++ b/doc/html/pair_class2.html @@ -213,7 +213,7 @@
Rc is the cutoff.
The lj/class2/coul/cut and lj/class2/coul/long styles add a Coulombic term as described for the lj/cut pair styles.
-See (Sun) for a description of the COMPASS class2 force field.
+See (Sun) for a description of the COMPASS class2 force field.
The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the diff --git a/doc/html/pair_hbond_dreiding.html b/doc/html/pair_hbond_dreiding.html index 3ccb65b0d9..d8a9bd8c31 100644 --- a/doc/html/pair_hbond_dreiding.html +++ b/doc/html/pair_hbond_dreiding.html @@ -181,7 +181,7 @@ the donor atom, e.g. in a bond list read in from a data file via the hydrogen atoms for each donor/acceptor type pair are specified by the pair_coeff command (see below).
Style hbond/dreiding/lj is the original DREIDING potential of -(Mayo). It uses a LJ 12/10 functional for the Donor-Acceptor +(Mayo). It uses a LJ 12/10 functional for the Donor-Acceptor interactions. To match the results in the original paper, use n = 4.
Style hbond/dreiding/morse is an improved version using a Morse potential for the Donor-Acceptor interactions. (Liu) showed