From 8103e94ff7bb2df7647859c96ea2e65467460c0b Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Tue, 10 Jun 2014 10:10:25 +0200 Subject: [PATCH] Added tip5pe water model to oplsa. The model introduces a small modification to the tip5p model to reproduce better experimental data for simulations using Ewald summation. Reference publication J. Chem. Phys. 120 (2004) 6085-6093. Fixes #1016. Change-Id: I1afba614d65d1e4e8eb8594e99eea41e31f1e391 --- share/top/oplsaa.ff/ffnonbonded.itp | 1 + share/top/oplsaa.ff/tip5pe.itp | 38 +++++++++++++++++++++++++++++ share/top/oplsaa.ff/watermodels.dat | 1 + 3 files changed, 40 insertions(+) create mode 100644 share/top/oplsaa.ff/tip5pe.itp diff --git a/share/top/oplsaa.ff/ffnonbonded.itp b/share/top/oplsaa.ff/ffnonbonded.itp index cfc48092c0..5d5f0bfaa4 100644 --- a/share/top/oplsaa.ff/ffnonbonded.itp +++ b/share/top/oplsaa.ff/ffnonbonded.itp @@ -128,6 +128,7 @@ opls_117 HW 1 1.00800 0.410 A 0.00000e+00 0.00000e+00 #endif opls_118 OW 8 15.99940 0.000 A 3.12000e-01 6.69440e-01 + opls_118e OW 8 15.99940 0.000 A 3.09700e-01 7.44752e-01 ; J. Chem. Phys. 120 (2004) 6085-6093 opls_119 HW 1 1.00800 0.000 A 0.00000e+00 0.00000e+00 opls_120 OL 0 0.00000 0.000 D 0.00000e+00 0.00000e+00 opls_122 CT 6 12.01100 0.248 A 3.80000e-01 2.09200e-01 diff --git a/share/top/oplsaa.ff/tip5pe.itp b/share/top/oplsaa.ff/tip5pe.itp new file mode 100644 index 0000000000..2801439c87 --- /dev/null +++ b/share/top/oplsaa.ff/tip5pe.itp @@ -0,0 +1,38 @@ +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; id at type res nr residu name at name cg nr charge +1 opls_118e 1 SOL OW 1 0 +2 opls_119 1 SOL HW1 1 0.241 +3 opls_119 1 SOL HW2 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 + +[ virtual_sites3 ] +; The position of the virtual site is computed as follows: +; +; The distance from OW to L is 0.07 nm, the geometry is tetrahedral +; (109.47 deg) +; Therefore, a = b = 0.07 * cos (109.47/2) / | xOH1 + xOH2 | +; c = 0.07 * sin (109.47/2) / | xOH1 X xOH2 | +; +; Using | xOH1 X xOH2 | = | xOH1 | | xOH2 | sin (H1-O-H2) +; | xOH1 + xOH2 | = 2 | xOH1 | cos (H1-O-H2) +; Vsite pos x4 = x1 + a*x21 + b*x31 + c*(x21 X x31) + +; Vsite from funct a b c +4 1 2 3 4 -0.344908 -0.344908 -6.4437903493 +5 1 2 3 4 -0.344908 -0.344908 6.4437903493 + +[ exclusions ] +1 2 3 4 5 +2 1 3 4 5 +3 1 2 4 5 +4 1 2 3 5 +5 1 2 3 4 diff --git a/share/top/oplsaa.ff/watermodels.dat b/share/top/oplsaa.ff/watermodels.dat index 513bcae0d6..44f5e9270a 100644 --- a/share/top/oplsaa.ff/watermodels.dat +++ b/share/top/oplsaa.ff/watermodels.dat @@ -1,5 +1,6 @@ tip4p TIP4P TIP 4-point, recommended tip3p TIP3P TIP 3-point tip5p TIP5P TIP 5-point +tip5pe TIP5P TIP 5-point improved for Ewald sums spc SPC simple point charge spce SPC/E extended simple point charge -- 2.22.0