From d3d29d35af2b9efc99173d7e747dde31ba5290f2 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 May 2016 20:07:39 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14964 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/html/Section_howto.html | 12 ++++++------ doc/html/angle_charmm.html | 2 +- doc/html/angle_class2.html | 2 +- doc/html/angle_cosine_periodic.html | 2 +- doc/html/bond_class2.html | 2 +- doc/html/bond_fene.html | 2 +- doc/html/bond_fene_expand.html | 2 +- doc/html/compute_saed.html | 2 +- doc/html/compute_xrd.html | 2 +- doc/html/dihedral_charmm.html | 4 ++-- doc/html/dihedral_class2.html | 2 +- doc/html/fix_lb_fluid.html | 10 +++++----- doc/html/fix_nh.html | 10 +++++----- doc/html/fix_pimd.html | 2 +- doc/html/improper_class2.html | 2 +- doc/html/improper_umbrella.html | 2 +- doc/html/pair_charmm.html | 2 +- doc/html/pair_class2.html | 2 +- doc/html/pair_hbond_dreiding.html | 2 +- 19 files changed, 33 insertions(+), 33 deletions(-) diff --git a/doc/html/Section_howto.html b/doc/html/Section_howto.html index fb994f4d9f..a4c652a14f 100644 --- a/doc/html/Section_howto.html +++ b/doc/html/Section_howto.html @@ -363,8 +363,8 @@ commands like bond_coeff. See Section_tools for additional tools that can use CHARMM or AMBER to assign force field coefficients and convert their output into LAMMPS input.

-

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:

6.7. TIP3P water model

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:

H charge = 0.4238

-

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.


@@ -2731,7 +2731,7 @@ pairs as chunks.

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 and Roux):