离子液体力场

目前支持的离子液体相关力场包括CL&P、OPLS-2009IL、Merz和Haiyang Zhang开发针对不同的水模型体系下的金属离子的LJ势函数。

CL&P

OPLS-2009IL

OPLS-2009IL/0.8

OPLS-IONS 2006

Madrid-2019

Merz/OD/OPC

Merz/IOD/OPC3

Merz/IOD/SPCE

Merz/IOD/TIP3P-FB

Merz/IOD/TIP4P-Ew

Merz/IOD/TIP4P-FB

Merz/IOD/AII TIP3

Merz/HFE/OPC

Merz/HFE/OPC3

Merz/HFE/SPCE

Merz/HFE/TIP3P

Merz/HFE/TIPЗP-FB

Merz/HFE/TIP4P-EW

Merz/HFE/TIP4P-FB

Merz/CM/OPC

Merz/CM/OPC3

Merz/CM/SPCE

Merz/CM/TIPЗP

Merz/CM/TIP3P-FB

Merz/CM/TIP4P-EW

Merz/CM/TIP4P-FB

HaiyangZhang/a99SB-disp

HaiyangZhang/OPC

HaiyangZhang/OPC3

HaiyangZhang/SPCE

HaiyangZhang/SPCEb

HaiyangZhang/TIP3P

HaiyangZhang/TIP3P-FB

HaiyangZhang/TIP4P-2005

HaiyangZhang/TIP4P-D

HaiyangZhang/TIP4P-EW

HaiyangZhang/TIP4P-FB

SMALL/OH-

CRYSTAL/CaCO3

PolyOxoMetalates/VOx

PolyOxoMetalates/FeCl4

PolyOxoMetalates/Uranyl/GW

PolyOxoMetalates：多金属氧酸盐

Madrid-2019：https://arxiv.org/abs/2401.11802

Merz对三种水模型下的HFE（水和自由能）、IOD（第一溶剂化层）、CN（配位数）提出了不同的参数。

Merz：https://ambermd.org/AmberModels_ions.php