Commit b957ae13 authored by Lee-Ping's avatar Lee-Ping
Browse files

Renamed files, and updated user's guide

parent 732bc862
......@@ -677,7 +677,9 @@ files:
File Water Model
=========== ============================================
tip3p.xml TIP3P water model\ :cite:`Jorgensen1983`
tip3pfb.xml TIP3P-FB water model\ :cite:`Wang2014`
tip4pew.xml TIP4P-Ew water model\ :cite:`Horn2004`
tip4pfb.xml TIP4P-FB water model\ :cite:`Wang2014`
tip5p.xml TIP5P water model\ :cite:`Mahoney2000`
spce.xml SPC/E water model\ :cite:`Berendsen1987`
swm4ndp.xml SWM4-NDP water model\ :cite:`Lamoureux2006`
......@@ -1300,8 +1302,9 @@ water models:
modeller.addSolvent(forcefield, model='tip5p')
Allowed values for the :code:`model` option are 'tip3p', 'spce', 'tip4pew',
and 'tip5p'. Be sure to include the single quotes around the value.
Allowed values for the :code:`model` option are 'tip3p', 'tip3pfb', 'spce',
'tip4pew', 'tip4pfb', and 'tip5p'. Be sure to include the single quotes
around the value.
Another option is to add extra ion pairs to give a desired total ionic strength.
For example:
......
......@@ -409,3 +409,12 @@
type = {Journal Article}
}
@article{Wang2014
author = {Wang, Lee-Ping and Martinez, Todd J. and Pande, Vijay S.},
title = {Building force fields: an automatic, systematic, and reproducible approach},
journal = {Journal of Physical Chemistry Letters},
volume = {5},
pages = {1885-1891},
year = {2014},
type = {Journal Article}
}
<ForceField>
<Info>
<DateGenerated>2014-05-28</DateGenerated>
<Reference>Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, 2014, 5, pp 1885-1891. DOI:10.1021/jz500737m</Reference>
</Info>
<AtomTypes>
......
<ForceField>
<Info>
<DateGenerated>2014-05-28</DateGenerated>
<Reference>Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, 2014, 5, pp 1885-1891. DOI:10.1021/jz500737m</Reference>
</Info>
<AtomTypes>
......
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