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 Ro^6=2A/B ~ 单位埃 1 KCal/mol=0.04336 eV describes the change in energy which occurs due to the change in bond length from its equilibrium value describes the change in energy due to change in the angle between two sequential covalent bonds from the equilibrium