From e988844ce0fc4d197600d2d90a1ecde577a0b43d Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Wed, 10 Jan 2024 10:47:00 -0500 Subject: [PATCH] Fixed bug in PF6- angle parameters, where the older quadratic angle must be commented out. --- HISTORY.rst | 9 +++++++++ forcefield_step/data/oplsaa.frc | 5 +++-- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/HISTORY.rst b/HISTORY.rst index 89e099e..a17daaf 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -2,6 +2,15 @@ History ======= +2024.1.10 -- Fixed PF6- issue in CL&P forcefield + * The angle parameters for PF6- in the CL&P forcefield only work if the 180º F-P-F + angles are not included in the calculation. Replacing them with an equivalent + periodic SHAPES-like potential almost works; however, since 0º is a valid angle and + there are no 1-3 nonbonds, nothing keeps the F atoms apart. This is solved using a + tabulated potential based on the SHAPES potential but with an added 1-3 repulsion + large enough that the gradient is always pusing small angles apart, but not large + enough to affect the minimum at 90º. + 2023.9.14 -- Fixed errors! And added C2mim to test. * The units of the torsions were incorrect in the last implementation. * Added parameters for 1-alkyl-3-methylimidazolium cations from JCP 108, 2038 (2004) diff --git a/forcefield_step/data/oplsaa.frc b/forcefield_step/data/oplsaa.frc index e7cc841..296322d 100644 --- a/forcefield_step/data/oplsaa.frc +++ b/forcefield_step/data/oplsaa.frc @@ -43,7 +43,8 @@ 2023.01.29 1 quadratic_bond CL&P 2023.01.29 1 quadratic_angle CL&P 2023.08.21 1 quadratic_angle CL&P -2023.08.21 1 simple_fourier_angle CL&P +! 2023.08.21 1 simple_fourier_angle CL&P +2023.08.26 1 tabulated_angle CL&P 2023.01.29 1 torsion_opls CL&P 2023.01.29 1 templates CL&P #end @@ -11000,7 +11001,7 @@ ! Version Ref I J K Theta0 K2 !--------- ---- -------- -------- -------- -------- -------- -2023.01.29 3 FP P FP 90.0 1165.0 +! 2023.01.29 3 FP P FP 90.0 1165.0 replaced by tabulated form 2023.09.13 3 Sbt Nbt Sbt 125.6 671.0 2023.09.13 3 O N S 113.6 789.0 2023.09.13 5 C S N 103.5 764.0