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@ -1,188 +1,188 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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kspace_modify command :h3
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[Syntax:]
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kspace_modify keyword value ... :pre
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one or more keyword/value pairs may be listed :ulb,l
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keyword = {mesh} or {order} or {gewald} or {slab} or (nozforce} or {compute} or {diff} :l
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{mesh} value = x y z
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x,y,z = grid size in each dimension for long-range Coulombics
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{mesh/disp} value = x y z
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x,y,z = grid size in each dimension for 1/r^6 dispersion
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{order} value = N
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N = gridextent of Gaussian for PPPM or MSM mapping of charge to grid
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{order/disp} value = N
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N = extent of Gaussian for PPPM mapping of dispersion term to grid
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{order/split} value = N
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N = order of Taylor series used to split the potential between different MSM levels
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{force} value = accuracy (force units)
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{gewald} value = rinv (1/distance units)
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rinv = G-ewald parameter for Coulombics
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{gewald/disp} value = rinv (1/distance units)
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rinv = G-ewald parameter for dispersion
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{slab} value = volfactor or {nozforce}
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volfactor = ratio of the total extended volume used in the
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2d approximation compared with the volume of the simulation domain
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{nozforce} turns off kspace forces in the z direction
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{compute} value = {yes} or {no}
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{diff} value = {ik} or {ad} :pre
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:ule
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[Examples:]
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kspace_modify mesh 24 24 30 order 6 order/split 3
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kspace_modify slab 3.0 :pre
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[Description:]
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Set parameters used by the kspace solvers defined by the
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"kspace_style"_kspace_style.html command. Not all parameters are
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relevant to all kspace styles.
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The {mesh} keyword sets the grid size for kspace style {pppm} or
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{msm}. In the case of PPPM, this is the FFT mesh, and each dimension
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must be factorizable into powers of 2, 3, and 5. In the case of MSM,
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this is the finest scale real-space mesh, and each dimension must be
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factorizable into powers of 2. When this option is not set, the PPPM
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or MSM solver chooses its own grid size, consistent with the
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user-specified accuracy and pairwise cutoff. Values for x,y,z of
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0,0,0 unset the option.
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The {mesh/disp} keyword sets the grid size for kspace style
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{pppm/disp}. This is the FFT mesh for long-range dispersion and ach
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dimension must be factorizable into powers of 2, 3, and 5. When this
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option is not set, the PPPM solver chooses its own grid size,
|
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consistent with the user-specified accuracy and pairwise cutoff.
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Values for x,y,z of 0,0,0 unset the option.
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The {order} keyword determines how many grid spacings an atom's charge
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extends when it is mapped to the grid in kspace style {pppm} or {msm}.
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The default for this parameter is 5 for PPPM and 4 for MSM, which means
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each charge spans 5 or 4 grid cells in each dimension, respectively.
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For the LAMMPS implementation of MSM, the order can range from 4 to 10
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and must be even. For PPPM, the minimum allowed setting is 2 and the
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maximum allowed setting is 7. The larger the value of this parameter,
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the smaller the grid will need to be to achieve the requested accuracy.
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Conversely, the smaller the order value, the larger the grid will be.
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Note that there is an inherent trade-off involved: a small grid will
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lower the cost of FFTs or MSM direct sum, but a larger order parameter
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will increase the cost of interpolating charge/fields to/from the grid.
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The {order/disp} keyword determines how many grid spacings an atom's
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dispersion term extends when it is mapped to the grid in kspace style
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{pppm/disp}. It has the same meaning as the {order} setting for
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Coulombics.
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The {order/split} keyword determines the order of the Taylor series
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used to split the potential between different MSM grid levels, and can
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range from 2 and 6. "(Hardy)"_#Hardy recommends that the {order/split}
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be roughly half of the order parameter. For example, the default MSM
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order is 4 and the default split order is 2. For higher accuracy in
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MSM, one can use order 10 and {order/split} 5 or 6, though this will
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increase the interpolation cost as described above.
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The PPPM order parameter may be reset by LAMMPS when it sets up the
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FFT grid if the implied grid stencil extends beyond the grid cells
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owned by neighboring processors. Typically this will only occur when
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small problems are run on large numbers of processors. A warning will
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be generated indicating the order parameter is being reduced to allow
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LAMMPS to run the problem. Automatic reduction of order is not currently
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implemented in MSM, so an error (instead of a warning) will be generated.
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The {force} keyword overrides the relative accuracy parameter set by
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the "kspace_style"_kspace_style.html command with an absolute
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accuracy. The accuracy determines the RMS error in per-atom forces
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calculated by the long-range solver and is thus specified in force
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units. A negative value for the accuracy setting means to use the
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relative accuracy parameter. The accuracy setting is used in
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conjunction with the pairwise cutoff to determine the number of
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K-space vectors for style {ewald}, the FFT grid size for style
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{pppm}, or the real space grid size for style {msm}.
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The {gewald} keyword sets the value of the Ewald or PPPM G-ewald
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parameter for charge as {rinv} in reciprocal distance units. Without
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this setting, LAMMPS chooses the parameter automatically as a function
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of cutoff, precision, grid spacing, etc. This means it can vary from
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one simulation to the next which may not be desirable for matching a
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KSpace solver to a pre-tabulated pairwise potential. This setting can
|
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also be useful if Ewald or PPPM fails to choose a good grid spacing
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and G-ewald parameter automatically. If the value is set to 0.0,
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LAMMPS will choose the G-ewald parameter automatically. MSM does not
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use the {gewald} parameter.
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The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald
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parameter for dispersion as {rinv} in reciprocal distance units. It
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has the same meaning as the {gewald} setting for Coulombics.
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The {slab} keyword allows an Ewald or PPPM solver to be used for a
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systems that are periodic in x,y but non-periodic in z - a
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"boundary"_boundary.html setting of "boundary p p f". This is done by
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treating the system as if it were periodic in z, but inserting empty
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volume between atom slabs and removing dipole inter-slab interactions
|
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so that slab-slab interactions are effectively turned off. The
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volfactor value sets the ratio of the extended dimension in z divided
|
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by the actual dimension in z. The recommended value is 3.0. A larger
|
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value is inefficient; a smaller value introduces unwanted slab-slab
|
||||
interactions. The use of fixed boundaries in z means that the user
|
||||
must prevent particle migration beyond the initial z-bounds, typically
|
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by providing a wall-style fix. The methodology behind the {slab}
|
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option is explained in the paper by "(Yeh)"_#Yeh. An alternative slab
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option can be invoked with the {nozforce} keyword in lieu of the
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volfactor. This turns off all kspace forces in the z direction. The
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{slab} and {nozforce} options are not allowed for MSM.
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The {compute} keyword allows Kspace computations to be turned off,
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even though a "kspace_style"_kspace_style.html is defined. This is
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not useful for running a real simulation, but can be useful for
|
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debugging purposes or for computing only partial forces that do not
|
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include the Kspace contribution. You can also do this by simply not
|
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defining a "kspace_style"_kspace_style.html, but a Kspace-compatible
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"pair_style"_pair_style.html requires a kspace style to be defined.
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This keyword gives you that option.
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The {diff} keyword specifies the differentiation scheme used by the
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PPPM method to compute forces on particles given electrostatic
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potentials on the PPPM mesh. The {ik} approach is the default for
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PPPM. It performs differentiation in Kspace, but uses 3 FFTs to
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transfer the computed fields back to real space (total of 4 FFTs per
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timestep). The analytic differentiation, or {ad} approach uses only 1
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FFT to transfer the computed fields back to real space (total of 2
|
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FFTs per timestep), but requires a somewhat larger PPPM mesh to
|
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achieve the same accuracy as the {ik} approach. Analogous approaches
|
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have been implemented in MSM and can be specified using the same
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keywords. The {ad} approach is the default for MSM.
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IMPORTANT NOTE: Currently, not all {pppm} styles support the {ad}
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option. Support for those {pppm} variants will be added later.
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[Restrictions:] none
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[Related commands:]
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"kspace_style"_kspace_style.html, "boundary"_boundary.html
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[Default:]
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The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
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5 (PPPM), order = 4 (MSM), order/split = 2 (MSM), force = -1.0, gewald
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= gewald/disp = 0.0, slab = 1.0, compute = yes, and diff = ik (PPPM),
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diff = ad (MSM).
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:line
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:link(Yeh)
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[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
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:link(Hardy)
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[(Hardy)] David, Multilevel Summation for the Fast Evaluation of
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Forces for the Simulation of Biomolecules, University of Illinois
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at Urbana-Champaign, (2006).
|
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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kspace_modify command :h3
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[Syntax:]
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kspace_modify keyword value ... :pre
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one or more keyword/value pairs may be listed :ulb,l
|
||||
keyword = {mesh} or {order} or {gewald} or {slab} or (nozforce} or {compute} or {diff} :l
|
||||
{mesh} value = x y z
|
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x,y,z = grid size in each dimension for long-range Coulombics
|
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{mesh/disp} value = x y z
|
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x,y,z = grid size in each dimension for 1/r^6 dispersion
|
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{order} value = N
|
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N = gridextent of Gaussian for PPPM or MSM mapping of charge to grid
|
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{order/disp} value = N
|
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N = extent of Gaussian for PPPM mapping of dispersion term to grid
|
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{order/split} value = N
|
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N = order of Taylor series used to split the potential between different MSM levels
|
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{force} value = accuracy (force units)
|
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{gewald} value = rinv (1/distance units)
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rinv = G-ewald parameter for Coulombics
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{gewald/disp} value = rinv (1/distance units)
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rinv = G-ewald parameter for dispersion
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{slab} value = volfactor or {nozforce}
|
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volfactor = ratio of the total extended volume used in the
|
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2d approximation compared with the volume of the simulation domain
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{nozforce} turns off kspace forces in the z direction
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{compute} value = {yes} or {no}
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{diff} value = {ik} or {ad} :pre
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:ule
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[Examples:]
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|
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kspace_modify mesh 24 24 30 order 6 order/split 3
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kspace_modify slab 3.0 :pre
|
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|
||||
[Description:]
|
||||
|
||||
Set parameters used by the kspace solvers defined by the
|
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"kspace_style"_kspace_style.html command. Not all parameters are
|
||||
relevant to all kspace styles.
|
||||
|
||||
The {mesh} keyword sets the grid size for kspace style {pppm} or
|
||||
{msm}. In the case of PPPM, this is the FFT mesh, and each dimension
|
||||
must be factorizable into powers of 2, 3, and 5. In the case of MSM,
|
||||
this is the finest scale real-space mesh, and each dimension must be
|
||||
factorizable into powers of 2. When this option is not set, the PPPM
|
||||
or MSM solver chooses its own grid size, consistent with the
|
||||
user-specified accuracy and pairwise cutoff. Values for x,y,z of
|
||||
0,0,0 unset the option.
|
||||
|
||||
The {mesh/disp} keyword sets the grid size for kspace style
|
||||
{pppm/disp}. This is the FFT mesh for long-range dispersion and ach
|
||||
dimension must be factorizable into powers of 2, 3, and 5. When this
|
||||
option is not set, the PPPM solver chooses its own grid size,
|
||||
consistent with the user-specified accuracy and pairwise cutoff.
|
||||
Values for x,y,z of 0,0,0 unset the option.
|
||||
|
||||
The {order} keyword determines how many grid spacings an atom's charge
|
||||
extends when it is mapped to the grid in kspace style {pppm} or {msm}.
|
||||
The default for this parameter is 5 for PPPM and 4 for MSM, which means
|
||||
each charge spans 5 or 4 grid cells in each dimension, respectively.
|
||||
For the LAMMPS implementation of MSM, the order can range from 4 to 10
|
||||
and must be even. For PPPM, the minimum allowed setting is 2 and the
|
||||
maximum allowed setting is 7. The larger the value of this parameter,
|
||||
the smaller the grid will need to be to achieve the requested accuracy.
|
||||
Conversely, the smaller the order value, the larger the grid will be.
|
||||
Note that there is an inherent trade-off involved: a small grid will
|
||||
lower the cost of FFTs or MSM direct sum, but a larger order parameter
|
||||
will increase the cost of interpolating charge/fields to/from the grid.
|
||||
|
||||
The {order/disp} keyword determines how many grid spacings an atom's
|
||||
dispersion term extends when it is mapped to the grid in kspace style
|
||||
{pppm/disp}. It has the same meaning as the {order} setting for
|
||||
Coulombics.
|
||||
|
||||
The {order/split} keyword determines the order of the Taylor series
|
||||
used to split the potential between different MSM grid levels, and can
|
||||
range from 2 and 6. "(Hardy)"_#Hardy recommends that the {order/split}
|
||||
be roughly half of the order parameter. For example, the default MSM
|
||||
order is 4 and the default split order is 2. For higher accuracy in
|
||||
MSM, one can use order 10 and {order/split} 5 or 6, though this will
|
||||
increase the interpolation cost as described above.
|
||||
|
||||
The PPPM order parameter may be reset by LAMMPS when it sets up the
|
||||
FFT grid if the implied grid stencil extends beyond the grid cells
|
||||
owned by neighboring processors. Typically this will only occur when
|
||||
small problems are run on large numbers of processors. A warning will
|
||||
be generated indicating the order parameter is being reduced to allow
|
||||
LAMMPS to run the problem. Automatic reduction of order is not currently
|
||||
implemented in MSM, so an error (instead of a warning) will be generated.
|
||||
|
||||
The {force} keyword overrides the relative accuracy parameter set by
|
||||
the "kspace_style"_kspace_style.html command with an absolute
|
||||
accuracy. The accuracy determines the RMS error in per-atom forces
|
||||
calculated by the long-range solver and is thus specified in force
|
||||
units. A negative value for the accuracy setting means to use the
|
||||
relative accuracy parameter. The accuracy setting is used in
|
||||
conjunction with the pairwise cutoff to determine the number of
|
||||
K-space vectors for style {ewald}, the FFT grid size for style
|
||||
{pppm}, or the real space grid size for style {msm}.
|
||||
|
||||
The {gewald} keyword sets the value of the Ewald or PPPM G-ewald
|
||||
parameter for charge as {rinv} in reciprocal distance units. Without
|
||||
this setting, LAMMPS chooses the parameter automatically as a function
|
||||
of cutoff, precision, grid spacing, etc. This means it can vary from
|
||||
one simulation to the next which may not be desirable for matching a
|
||||
KSpace solver to a pre-tabulated pairwise potential. This setting can
|
||||
also be useful if Ewald or PPPM fails to choose a good grid spacing
|
||||
and G-ewald parameter automatically. If the value is set to 0.0,
|
||||
LAMMPS will choose the G-ewald parameter automatically. MSM does not
|
||||
use the {gewald} parameter.
|
||||
|
||||
The {gewald/disp} keyword sets the value of the Ewald or PPPM G-ewald
|
||||
parameter for dispersion as {rinv} in reciprocal distance units. It
|
||||
has the same meaning as the {gewald} setting for Coulombics.
|
||||
|
||||
The {slab} keyword allows an Ewald or PPPM solver to be used for a
|
||||
systems that are periodic in x,y but non-periodic in z - a
|
||||
"boundary"_boundary.html setting of "boundary p p f". This is done by
|
||||
treating the system as if it were periodic in z, but inserting empty
|
||||
volume between atom slabs and removing dipole inter-slab interactions
|
||||
so that slab-slab interactions are effectively turned off. The
|
||||
volfactor value sets the ratio of the extended dimension in z divided
|
||||
by the actual dimension in z. The recommended value is 3.0. A larger
|
||||
value is inefficient; a smaller value introduces unwanted slab-slab
|
||||
interactions. The use of fixed boundaries in z means that the user
|
||||
must prevent particle migration beyond the initial z-bounds, typically
|
||||
by providing a wall-style fix. The methodology behind the {slab}
|
||||
option is explained in the paper by "(Yeh)"_#Yeh. An alternative slab
|
||||
option can be invoked with the {nozforce} keyword in lieu of the
|
||||
volfactor. This turns off all kspace forces in the z direction. The
|
||||
{slab} and {nozforce} options are not allowed for MSM.
|
||||
|
||||
The {compute} keyword allows Kspace computations to be turned off,
|
||||
even though a "kspace_style"_kspace_style.html is defined. This is
|
||||
not useful for running a real simulation, but can be useful for
|
||||
debugging purposes or for computing only partial forces that do not
|
||||
include the Kspace contribution. You can also do this by simply not
|
||||
defining a "kspace_style"_kspace_style.html, but a Kspace-compatible
|
||||
"pair_style"_pair_style.html requires a kspace style to be defined.
|
||||
This keyword gives you that option.
|
||||
|
||||
The {diff} keyword specifies the differentiation scheme used by the
|
||||
PPPM method to compute forces on particles given electrostatic
|
||||
potentials on the PPPM mesh. The {ik} approach is the default for
|
||||
PPPM. It performs differentiation in Kspace, but uses 3 FFTs to
|
||||
transfer the computed fields back to real space (total of 4 FFTs per
|
||||
timestep). The analytic differentiation, or {ad} approach uses only 1
|
||||
FFT to transfer the computed fields back to real space (total of 2
|
||||
FFTs per timestep), but requires a somewhat larger PPPM mesh to
|
||||
achieve the same accuracy as the {ik} approach. Analogous approaches
|
||||
have been implemented in MSM and can be specified using the same
|
||||
keywords. The {ad} approach is the default for MSM.
|
||||
|
||||
IMPORTANT NOTE: Currently, not all {pppm} styles support the {ad}
|
||||
option. Support for those {pppm} variants will be added later.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"kspace_style"_kspace_style.html, "boundary"_boundary.html
|
||||
|
||||
[Default:]
|
||||
|
||||
The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
|
||||
5 (PPPM), order = 4 (MSM), order/split = 2 (MSM), force = -1.0, gewald
|
||||
= gewald/disp = 0.0, slab = 1.0, compute = yes, and diff = ik (PPPM),
|
||||
diff = ad (MSM).
|
||||
|
||||
:line
|
||||
|
||||
:link(Yeh)
|
||||
[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
|
||||
|
||||
:link(Hardy)
|
||||
[(Hardy)] David, Multilevel Summation for the Fast Evaluation of
|
||||
Forces for the Simulation of Biomolecules, University of Illinois
|
||||
at Urbana-Champaign, (2006).
|
||||
|
|
|
|||
|
|
@ -13,13 +13,13 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/long/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/long/coul/long/tip4p command
|
||||
<H3>pair_style lj/long/tip4p/long command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
</PRE>
|
||||
<UL><LI>style = <I>lj/long/coul/long</I> or <I>lj/long/coul/long/tip4p</I>
|
||||
<UL><LI>style = <I>lj/long/coul/long</I> or <I>lj/long/tip4p/long</I>
|
||||
<LI>args = list of arguments for a particular style
|
||||
</UL>
|
||||
<PRE> <I>lj/long/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
|
||||
|
|
@ -31,7 +31,7 @@
|
|||
<I>off</I> = omit Coulombic term
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
<I>lj/cut/coul/long/tip4p</I> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
|
||||
<I>lj/cut/tip4p/long</I> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
|
||||
flag_lj = <I>long</I> or <I>cut</I>
|
||||
<I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
|
||||
<I>cut</I> = use a cutoff
|
||||
|
|
@ -52,8 +52,8 @@ pair_style lj/long/coul/long long long 2.5 4.0
|
|||
pair_coeff * * 1 1
|
||||
pair_coeff 1 1 1 3 4
|
||||
</PRE>
|
||||
<PRE>pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
|
||||
<PRE>pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 10.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0
|
||||
</PRE>
|
||||
|
|
@ -80,7 +80,7 @@ settings. The <A HREF = "#Veld">In 't Veld</A> paper has more details on when i
|
|||
appropriate to include long-range 1/r^6 interactions, using this
|
||||
potential.
|
||||
</P>
|
||||
<P>Style <I>lj/cut/coul/long/tip4p</I> implements the TIP4P water model of
|
||||
<P>Style <I>lj/cut/tip4p/long</I> implements the TIP4P water model of
|
||||
<A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a
|
||||
short distance away from the oxygen atom along the bisector of the HOH
|
||||
angle. The atomic types of the oxygen and hydrogen atoms, the bond
|
||||
|
|
@ -148,7 +148,7 @@ global LJ cutoff is allowed. Similarly, if you are using <I>flag_coul</I>
|
|||
set to <I>long</I>, you cannot specify a Coulombic cutoff for an atom type
|
||||
pair, since only one global Coulombic cutoff is allowed.
|
||||
</P>
|
||||
<P>For <I>lj/long/coul/long/tip4p</I> only the LJ cutoff can be specified
|
||||
<P>For <I>lj/long/tip4p/long</I> only the LJ cutoff can be specified
|
||||
since a Coulombic cutoff cannot be specified for an individual I,J
|
||||
type pair. All type pairs use the same global Coulombic cutoff
|
||||
specified in the pair_style command.
|
||||
|
|
|
|||
|
|
@ -8,13 +8,13 @@
|
|||
|
||||
pair_style lj/long/coul/long command :h3
|
||||
pair_style lj/long/coul/long/omp command :h3
|
||||
pair_style lj/long/coul/long/tip4p command :h3
|
||||
pair_style lj/long/tip4p/long command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style style args :pre
|
||||
|
||||
style = {lj/long/coul/long} or {lj/long/coul/long/tip4p}
|
||||
style = {lj/long/coul/long} or {lj/long/tip4p/long}
|
||||
args = list of arguments for a particular style :ul
|
||||
{lj/long/coul/long} args = flag_lj flag_coul cutoff (cutoff2)
|
||||
flag_lj = {long} or {cut}
|
||||
|
|
@ -25,7 +25,7 @@ args = list of arguments for a particular style :ul
|
|||
{off} = omit Coulombic term
|
||||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||
{lj/cut/coul/long/tip4p} args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
|
||||
{lj/cut/tip4p/long} args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
|
||||
flag_lj = {long} or {cut}
|
||||
{long} = use Kspace long-range summation for dispersion 1/r^6 term
|
||||
{cut} = use a cutoff
|
||||
|
|
@ -46,8 +46,8 @@ pair_style lj/long/coul/long long long 2.5 4.0
|
|||
pair_coeff * * 1 1
|
||||
pair_coeff 1 1 1 3 4 :pre
|
||||
|
||||
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
|
||||
pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
|
||||
pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 10.0
|
||||
pair_coeff * * 100.0 3.0
|
||||
pair_coeff 1 1 100.0 3.5 9.0 :pre
|
||||
|
||||
|
|
@ -74,7 +74,7 @@ settings. The "In 't Veld"_#Veld paper has more details on when it is
|
|||
appropriate to include long-range 1/r^6 interactions, using this
|
||||
potential.
|
||||
|
||||
Style {lj/cut/coul/long/tip4p} implements the TIP4P water model of
|
||||
Style {lj/cut/tip4p/long} implements the TIP4P water model of
|
||||
"(Jorgensen)"_#Jorgensen, which introduces a massless site located a
|
||||
short distance away from the oxygen atom along the bisector of the HOH
|
||||
angle. The atomic types of the oxygen and hydrogen atoms, the bond
|
||||
|
|
@ -142,7 +142,7 @@ global LJ cutoff is allowed. Similarly, if you are using {flag_coul}
|
|||
set to {long}, you cannot specify a Coulombic cutoff for an atom type
|
||||
pair, since only one global Coulombic cutoff is allowed.
|
||||
|
||||
For {lj/long/coul/long/tip4p} only the LJ cutoff can be specified
|
||||
For {lj/long/tip4p/long} only the LJ cutoff can be specified
|
||||
since a Coulombic cutoff cannot be specified for an individual I,J
|
||||
type pair. All type pairs use the same global Coulombic cutoff
|
||||
specified in the pair_style command.
|
||||
|
|
|
|||
Loading…
Reference in New Issue