Clayff力场（转载）

本文转载自：http://blog.sina.com.cn/s/blog_b48a7ac30102w4km.html

注意：lammps中并没有完整的clayff势函数，需要将一下三者结合使用。

angle_style harmonic

bond_style harmonic

pair_style lj/cut/coul/long 12.5

使用过程中data文件很重要，键类型，键角，电荷都需要制定完备。键系数可以放在in文件中，也可以放在data文件中。键系数需要查阅相关文献或者和MS中GULP模块的clayff.frc势文件view看到。

 

V=Ar^(-12)-Br^(-6)

V=DRo^12/r^12-2DRo^6/r^6

 

DRo^12=A

2DRo^6=B

 

D=B^2/(4A)  ~D单位eV

Ro^6=2A/B ~ 单位埃

 

1 KCal/mol=0.04336 eV

The functional form of the energy  takes into account both bonded i.e. atoms linked by covalent bonds (Ebonded) and non-bonded interaction terms (Enon−bonded). 

 The total energy in general form can then be written as（一个系统的势能由化学键势能和非化学键势能两个部分组成）

               Etot = Ebonded + Enon−bonded

Bond stretching describes the change in energy which occurs due to the

change in bond length from its equilibrium value
Angle bending describes the change in energy due to change in the angle
between two sequential covalent bonds from the equilibrium value
Torsion describes the change in energy of three bonds connected as IJ, JK
and KL due to change in the dihedral (or torsional) angle between the planes
IJK and JKL from the equilibrium value
Inversion describes the energy of three atoms bonded to one central atom
in the same plane due to an out of plane configuration

               Ebonded = Ebond stretch + Eangle bend + Etorsion + Einversion

The non-bonded energy takes into account the electrostatic (coulombic) and van der Waals interactions and sometimes also the effect of hydrogen bonding，

               Enon−bonded = ECoul +