Added tip5p to the list of watermodels in some FF.

[alexxy/gromacs.git] / share / top / oplsaa.ff / tip5p.itp

diff --git a/share/top/oplsaa.ff/tip5p.itp b/share/top/oplsaa.ff/tip5p.itp
index 02b8c67fa5f17e883d3443b9d537492796a153c5..22418b5f6239700d09341a9e36c86493c1569aad 100644 (file)
--- a/share/top/oplsaa.ff/tip5p.itp
+++ b/share/top/oplsaa.ff/tip5p.itp
@@ -1,3 +1,8 @@
+; 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
@@ -10,10 +15,25 @@ SOL             2
 4       opls_120     1       SOL             LP1             1      -0.241
 5       opls_120     1       SOL             LP2             1      -0.241
 
+#ifndef FLEXIBLE
+
 [ 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:
 ;