Forcite Forcite Calculation\Energy Forcite Calculation ·力场(Forcefield) Setup Energy Job Control Dreiding;Universal;COMPASS26/27; Forcefield: Universal More.. COMPASS:CVFF:PCFF:PCFF30; Forcite Preparation Options More. Focefield type时 Browse... Calculste automatcally 知 电荷(charges) Name/Descrption Forcite Non-Bend Opt... AcG+3 actriu.octahedal+3o Use current(默认)；电荷平衡算法 Ag1+1 sivet.ineat Electoilstc vian der Wael AB aluminum.telrahedral AmE.4 americium.octahedral+4 (Charge using QEq )Charge using A4+4 argon △343 teri teeahed3n世 Electrostabic Gasteiger List all forcefield tyoes Surmmation method Aton based ·精度(Quality)一加和方法精度 Bond order Tauncation Cubc spine Ckc域e aulomat女dy Cuoll distance 12日 A 加和方法(Summation method) Chaige groups Splne widthe 静电相互作用；非键相互作用 Calose aulomalcdy Bufter wdh A 原子截断(Atom based);电荷组截断 Help (Group based);Ewald截断
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Forcite Forcite Calculation\Energy\Force Field Universal:Complete coverage of the periodic table of elements.It is suitable for calculating the geometrical structure and conformational energy differences of organic,main group inorganic molecules and metal complexes.It is recommended to use this force field for organic metal systems or systems where other force field does not contain relevant parameters,. Dreiding:Force constants and geometric parameters based on hybrid rules.It is suitable for calculating the geometrical structure,conformational energy, intermolecular binding energy and crystal accumulation of organic,biological and main group inorganic molecules. COMPASS26:Adding new parameters of diphenyl ether,phenylnitrile,azide and alcohols and improves parameters of methane. COMPASS27:Adding parameters of disulfide bond group. pcff30:PCFF force field will be updated,and the latest version is always named pcff. An earlier version will be retained for validation and continuation of existing work. cvff_nocross_nomorse:When the system energy is high,the Morse function allows bonding atoms to be separated to an unreasonable distance.Cross-terms may be unstable when the architecture is far from equilibrium
COMPASS力场适合于共价分子体系，包括 大多数常见有机物、无机物和聚合物、 金属、金属氧化物和金属卤化物 。 • Group A共价模型，有机物、聚合物和气体分子 • Group B离子模型，金属、金属氧化物、金属卤化物、沸石 （0 K） COMPASS26增加二苯醚、苯腈、叠氮化物、醇类新参数，改进甲烷的参数 COMPASS27加入二硫键基团的参数 COMPASS 加入硫酸根、磺酸根基团的参数 COMPASS力场适合于共价分子体系，包括 大多数常见有机物、无机物和聚合物、 金属、金属氧化物和金属卤化物 。 • Group A共价模型，有机物、聚合物和气体分子 • Group B离子模型，金属、金属氧化物、金属卤化物、沸石 （0 K） COMPASS26增加二苯醚、苯腈、叠氮化物、醇类新参数，改进甲烷的参数 COMPASS27加入二硫键基团的参数 COMPASS 加入硫酸根、磺酸根基团的参数 COMPASS力场适合于共价分子体系，包括 大多数常见有机物、无机物和聚合物、 金属、金属氧化物和金属卤化物 。 • Group A共价模型，有机物、聚合物和气体分子 • Group B离子模型，金属、金属氧化物、金属卤化物、沸石 （0 K） COMPASS26增加二苯醚、苯腈、叠氮化物、醇类新参数，改进甲烷的参数 COMPASS27加入二硫键基团的参数 COMPASS 加入硫酸根、磺酸根基团的参数 Universal: Complete coverage of the periodic table of elements. It is suitable for calculating the geometrical structure and conformational energy differences of organic, main group inorganic molecules and metal complexes. It is recommended to use this force field for organic metal systems or systems where other force field does not contain relevant parameters,. Dreiding: Force constants and geometric parameters based on hybrid rules. It is suitable for calculating the geometrical structure, conformational energy, intermolecular binding energy and crystal accumulation of organic, biological and main group inorganic molecules. COMPASS26: Adding new parameters of diphenyl ether, phenylnitrile, azide and alcohols and improves parameters of methane. COMPASS27: Adding parameters of disulfide bond group. pcff30: PCFF force field will be updated, and the latest version is always named pcff. An earlier version will be retained for validation and continuation of existing work. cvff_nocross_nomorse: When the system energy is high, the Morse function allows bonding atoms to be separated to an unreasonable distance. Cross-terms may be unstable when the architecture is far from equilibrium. Forcite Forcite Calculation\ Energy\Force Field
Forcite Forcite Analysis Structure;Statistic and Dynamic Properties Forcite Analysis Observing and plotting trajectory data in learning tables Analysis Category Velocity profile Dynamic Velocity correlation functions Temperature profile Dynamic Mean square displacement Dynamic ■ Total kinetic energy Dipole autocorrelation function Dynamic Stress autocorrelation function Dynamic ■ Distribution of distance,angle,rotation radius Fluctuation properties Dynamic Botational time correlation function Dunamic ■ Temperature,Pressure Mean square displacement ■ Strain correlation functions Trajectory: ■ Orientation correlation function Sets: ■ Scattering curve ■ Radial distribution function Origin step frames 0.0 ps PotentiaLenergy and its components Length: frames 0.0 ps Mean square displacement(ditfusion study) Include anisotropic components Enthalpy change Dynamic fluctuation characteristics Dipole correlation function Density,cell parameters concentration distribution curve (element Analyze Help distribution study)
Structure; Statistic and Dynamic Properties Observing and plotting trajectory data in learning tables Velocity correlation functions Total kinetic energy Distribution of distance, angle, rotation radius Temperature, Pressure Strain correlation functions Orientation correlation function Scattering curve Radial distribution function Potential energy and its components Mean square displacement (diffusion study) Enthalpy change Dynamic fluctuation characteristics Dipole correlation function Density, cell parameters concentration distribution curve (element distribution study) Forcite Forcite Analysis