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2016-05-10 15:00:12 +00:00
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commit fbcffab45d
5 changed files with 27 additions and 28 deletions

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@ -184,7 +184,7 @@ commands like "pair_coeff"_pair_coeff.html or
for additional tools that can use CHARMM or AMBER to assign force
field coefficients and convert their output into LAMMPS input.
See "(MacKerell)"_#MacKerell for a description of the CHARMM force
See "(MacKerell)"_#howto-MacKerell for a description of the CHARMM force
field. See "(Cornell)"_#Cornell for a description of the AMBER force
field.
@ -439,7 +439,7 @@ computations between frozen atoms by using this command:
6.7 TIP3P water model :link(howto_7),h4
The TIP3P water model as implemented in CHARMM
"(MacKerell)"_#MacKerell specifies a 3-site rigid water molecule with
"(MacKerell)"_#howto-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"_fix_shake.html command can be used to hold
the two O-H bonds and the H-O-H angle rigid. A bond style of
@ -623,7 +623,7 @@ the partial charge assignemnts change:
O charge = -0.8476
H charge = 0.4238 :all(b),p
See the "(Berendsen)"_#Berendsen reference for more details on both
See the "(Berendsen)"_#howto-Berendsen reference for more details on both
the SPC and SPC/E models.
Wikipedia also has a nice article on "water
@ -2715,7 +2715,7 @@ The thermalized Drude model, similarly to the "core-shell"_#howto_26
model, representes induced dipoles by a pair of charges (the core atom
and the Drude particle) connected by a harmonic spring. The Drude
model has a number of features aimed at its use in molecular systems
("Lamoureux and Roux"_#Lamoureux):
("Lamoureux and Roux"_#howto-Lamoureux):
Thermostating of the additional degrees of freedom associated with the
induced dipoles at very low temperature, in terms of the reduced
@ -2774,7 +2774,7 @@ too close, which can cause numerical issues.
:line
:line
:link(Berendsen)
:link(howto-Berendsen)
[(Berendsen)] Berendsen, Grigera, Straatsma, J Phys Chem, 91,
6269-6271 (1987).
@ -2790,7 +2790,7 @@ J Chem Phys, 120, 9665 (2004).
[(Ikeshoji)] Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261
(1994).
:link(MacKerell)
:link(howto-MacKerell)
[(MacKerell)] MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
@ -2812,5 +2812,5 @@ Phys, 79, 926 (1983).
[(Mitchell and Finchham)] Mitchell, Finchham, J Phys Condensed Matter,
5, 1031-1038 (1993).
:link(Lamoureux)
:link(howto-Lamoureux)
[(Lamoureux and Roux)] G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003)

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@ -26,7 +26,7 @@ The {fene} bond style uses the potential
:c,image(Eqs/bond_fene.jpg)
to define a finite extensible nonlinear elastic (FENE) potential
"(Kremer)"_#Kremer, used for bead-spring polymer models. The first
"(Kremer)"_#fene-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.
@ -84,5 +84,5 @@ style. LAMMPS will issue a warning it that's not the case.
:line
:link(Kremer)
:link(fene-Kremer)
[(Kremer)] Kremer, Grest, J Chem Phys, 92, 5057 (1990).

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@ -45,7 +45,7 @@ fix 2 all ave/histo/weight 1 1 1 10 100 250 c_2\[1\] c_2\[2\] mode vector file D
[Description:]
Define a computation that calculates x-ray diffraction intensity as described
in "(Coleman)"_#Coleman on a mesh of reciprocal lattice nodes defined
in "(Coleman)"_#xrd-Coleman on a mesh of reciprocal lattice nodes defined
by the entire simulation domain (or manually) using a simulated radiation
of wavelength lambda.
@ -189,7 +189,7 @@ no manual flag, no echo flag.
:line
:link(Coleman)
:link(xrd-Coleman)
[(Coleman)] Coleman, Spearot, Capolungo, MSMSE, 21, 055020
(2013).
@ -200,5 +200,3 @@ Volume C: Mathematical and Chemical Tables, 249-429 (2004).
:link(Peng)
[(Peng)] Peng, Ren, Dudarev, Whelan, Acta Crystallogr. A, 52, 257-76
(1996).

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@ -26,10 +26,11 @@ The {charmm} dihedral style uses the potential
:c,image(Eqs/dihedral_charmm.jpg)
See "(MacKerell)"_#dihedral-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)"_#Cornell
for a description of the AMBER force field.
See "(MacKerell)"_#dihedral-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)"_#dihedral-Cornell for a description of the AMBER force
field.
The following coefficients must be defined for each dihedral type via the
"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in
@ -106,7 +107,7 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.
:line
:link(Cornell)
:link(dihedral-Cornell)
[(Cornell)] Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).

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@ -94,12 +94,12 @@ particles will match the target values specified by Tstart/Tstop and
Pstart/Pstop.
The equations of motion used are those of Shinoda et al in
"(Shinoda)"_#Shinoda, which combine the hydrostatic equations of
Martyna, Tobias and Klein in "(Martyna)"_#Martyna with the strain
"(Shinoda)"_#nh-Shinoda, which combine the hydrostatic equations of
Martyna, Tobias and Klein in "(Martyna)"_#nh-Martyna with the strain
energy proposed by Parrinello and Rahman in
"(Parrinello)"_#Parrinello. The time integration schemes closely
"(Parrinello)"_#nh-Parrinello. The time integration schemes closely
follow the time-reversible measure-preserving Verlet and rRESPA
integrators derived by Tuckerman et al in "(Tuckerman)"_#Tuckerman.
integrators derived by Tuckerman et al in "(Tuckerman)"_#nh-Tuckerman.
:line
@ -274,7 +274,7 @@ 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)"_#Martyna. Specifying {no} reproduces the original
"(Martyna)"_#nh-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
@ -284,7 +284,7 @@ The keyword {tloop} can be used to improve the accuracy of integration
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)"_#Tuckerman. The keyword {ploop}
Suzuki-Yoshida scheme "(Tuckerman)"_#nh-Tuckerman. The keyword {ploop}
does the same thing for the barostat thermostat.
The keyword {nreset} controls how often the reference dimensions used
@ -628,15 +628,15 @@ not coupled to barostat, otherwise no.
:line
:link(Martyna)
:link(nh-Martyna)
[(Martyna)] Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
:link(Parrinello)
:link(nh-Parrinello)
[(Parrinello)] Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
:link(Tuckerman)
:link(nh-Tuckerman)
[(Tuckerman)] Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
Martyna, J Phys A: Math Gen, 39, 5629 (2006).
:link(Shinoda)
:link(nh-Shinoda)
[(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).