From 2c8227b10c9ddc58e6ebc570a88b04c849a26287 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 May 2016 15:01:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14987 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/html/Section_howto.html | 14 +++++++------- doc/html/_sources/Section_howto.txt | 14 +++++++------- doc/html/_sources/bond_fene.txt | 4 ++-- doc/html/_sources/compute_xrd.txt | 4 ++-- doc/html/_sources/dihedral_charmm.txt | 11 ++++++----- doc/html/_sources/fix_nh.txt | 20 ++++++++++---------- doc/html/bond_fene.html | 4 ++-- doc/html/compute_xrd.html | 4 ++-- doc/html/dihedral_charmm.html | 11 ++++++----- doc/html/fix_nh.html | 20 ++++++++++---------- 10 files changed, 54 insertions(+), 52 deletions(-) diff --git a/doc/html/Section_howto.html b/doc/html/Section_howto.html index a4c652a14f..ff7b7270e6 100644 --- a/doc/html/Section_howto.html +++ b/doc/html/Section_howto.html @@ -363,7 +363,7 @@ 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 +

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 @@ -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):