Added tip5p to the list of watermodels in some FF.
authorRossen Apostolov <rossen@kth.se>
Thu, 12 Jun 2014 15:21:10 +0000 (17:21 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Mon, 23 Jun 2014 19:06:17 +0000 (21:06 +0200)
commit88e3953148d396001df1154a04fa39efadb19c49
tree512535a0c35dd63ed84adb93f2f6676b863a509d
parent34eddd6ea939ddd18266c28ead863a1d7c8077e7
Added tip5p to the list of watermodels in some FF.

Added support for flexible tip5p to OPLSAA and parameters
were taken from the Amber/Charmm tip5p.itp files.

There are, however, various problems with that water model.
This commit doesn't resolve them so the bug report below
will need to be followed up at later stage.

watermodels.dat now includes a note about these issues
and refers users to the redmine report.

Refs #1348.

Change-Id: I3adaae21f35efbb4240716e91f1bb5d256c8853e
18 files changed:
share/top/amber03.ff/tip5p.itp
share/top/amber03.ff/watermodels.dat
share/top/amber94.ff/tip5p.itp
share/top/amber94.ff/watermodels.dat
share/top/amber96.ff/tip5p.itp
share/top/amber96.ff/watermodels.dat
share/top/amber99.ff/tip5p.itp
share/top/amber99.ff/watermodels.dat
share/top/amber99sb-ildn.ff/tip5p.itp
share/top/amber99sb-ildn.ff/watermodels.dat
share/top/amber99sb.ff/tip5p.itp
share/top/amber99sb.ff/watermodels.dat
share/top/amberGS.ff/tip5p.itp
share/top/amberGS.ff/watermodels.dat
share/top/charmm27.ff/tip5p.itp
share/top/charmm27.ff/watermodels.dat
share/top/oplsaa.ff/tip5p.itp
share/top/oplsaa.ff/watermodels.dat