From 73b72755e65c648916684d5be68edca6356397e5 Mon Sep 17 00:00:00 2001 From: Joe Jordan Date: Tue, 26 Oct 2021 14:35:09 +0000 Subject: [PATCH] Use correct c0 parameter in Me2PO4 in OPLSAA Fixes #4075 --- docs/release-notes/2022/major/bugs-fixed.rst | 8 ++++++++ share/top/oplsaa.ff/ffbonded.itp | 2 +- 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/docs/release-notes/2022/major/bugs-fixed.rst b/docs/release-notes/2022/major/bugs-fixed.rst index 510658b250..c41151c576 100644 --- a/docs/release-notes/2022/major/bugs-fixed.rst +++ b/docs/release-notes/2022/major/bugs-fixed.rst @@ -26,3 +26,11 @@ both dhdl.xvg and the energy file, which is used by e.g. gmx bar, was correct. Also, please use the syntax :issue:`number` to reference issues on GitLab, without the a space between the colon and number! +Use correct c0 parameter in Me2PO4 in OPLSAA +"""""""""""""""""""""""""""""""""""""""""""" + +OPLSAA torsions must sum to 0, but the paramters for Me2PO4 did not do so. Changed the c0 +parameter to the correct value. + +:issue:`4075` + diff --git a/share/top/oplsaa.ff/ffbonded.itp b/share/top/oplsaa.ff/ffbonded.itp index bcd643608e..944e9c8291 100644 --- a/share/top/oplsaa.ff/ffbonded.itp +++ b/share/top/oplsaa.ff/ffbonded.itp @@ -1666,7 +1666,7 @@ CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-) - CT OS P OS 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber. + CT OS P OS 3 -8.9956 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber. CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses -- 2.22.0