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:
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald, recommended
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald, recommended
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tip4pew TIP4P-Ew TIP 4-point optimized with Ewald
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tips3p TIPS3P CHARMM TIP 3-point with LJ on H's (note: twice as slow in GROMACS)
tip3p TIP3P TIP 3-point, recommended
tip4p TIP4P TIP 4-point
tips3p TIPS3P CHARMM TIP 3-point with LJ on H's (note: twice as slow in GROMACS)
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge
+; original reference: [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 , 2000]
+;
+; Note that there are various issues with tip5p and the different forcefields.
+; Discussion is here: http://redmine.gromacs.org/issues/1348
+
[ moleculetype ]
; molname nrexcl
SOL 2
[ moleculetype ]
; molname nrexcl
SOL 2
4 opls_120 1 SOL LP1 1 -0.241
5 opls_120 1 SOL LP2 1 -0.241
4 opls_120 1 SOL LP1 1 -0.241
5 opls_120 1 SOL LP2 1 -0.241
[ settles ]
; i funct doh dhh
1 1 0.09572 0.15139
[ settles ]
; i funct doh dhh
1 1 0.09572 0.15139
+#else
+
+[ bonds ]
+; i j funct length force.c.
+1 2 1 0.09572 502416.0 0.09572 502416.0
+1 3 1 0.09572 502416.0 0.09572 502416.0
+
+[ angles ]
+; i j k funct angle force.c.
+2 1 3 1 104.52 628.02 104.52 628.02
+
+#endif
+
[ virtual_sites3 ]
; The position of the virtual site is computed as follows:
;
[ virtual_sites3 ]
; The position of the virtual site is computed as follows:
;
tip4p TIP4P TIP 4-point, recommended
tip3p TIP3P TIP 3-point
tip4p TIP4P TIP 4-point, recommended
tip3p TIP3P TIP 3-point
+tip5p TIP5P TIP 5-point (see http://redmine.gromacs.org/issues/1348 for issues)
spc SPC simple point charge
spce SPC/E extended simple point charge
spc SPC simple point charge
spce SPC/E extended simple point charge