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【求助】如何在MS中限制某个原子x轴方向的运动？已有2人参与
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在一个超胞中我想限制某几个原子的沿x轴方向的移动，不知道这样做是否正确:选定需要限制的原子然后从modify菜单中找到Edit constraints,然后勾上fix cartisian position ,x 。但是我看到原子的坐标是分数坐标？这样选择笛卡尔坐标进行限制不知道对不对。帮助文件中指出如果选择fix fractional position 就是对这个原子进行限制，各个方向都不动。 谢谢 |
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ddang100(金币+1):谢谢参与
ddang100(金币+1):非常感谢！！ 2010-06-07 14:20:23
gavinliu7390(金币+2):谢谢交流！ 2010-06-07 22:40:49
ddang100(金币+1):谢谢参与
ddang100(金币+1):非常感谢！！ 2010-06-07 14:20:23
gavinliu7390(金币+2):谢谢交流！ 2010-06-07 22:40:49
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fix cartisian position，fix fractional position 都是对原子位置的一种表示。 fix fractional position 是以一个原子或虚原子定义的，所以他一旦限制，就是限制三位方向都不能动。 fix cartisian position是以警惕坐标定位的，就如你说，可以固定一个方向或几个方向 如果使用fix cartisian position固定，就要取消fix fractional position。这样才有效 |
2楼2010-06-07 11:18:23
akashia
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ddang100(金币+1):谢谢参与
ddang100(金币+1):谢谢！ 2010-06-07 14:27:01
gavinliu7390(金币+2):谢谢交流！ 2010-06-07 22:40:59
ddang100(金币+1):谢谢参与
ddang100(金币+1):谢谢！ 2010-06-07 14:27:01
gavinliu7390(金币+2):谢谢交流！ 2010-06-07 22:40:59
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看你是用什么模块了，下面是MS帮助文件里的。 Support for constraints in Materials Studio Materials Studio can maintain information about constraints in a 3D structure document. These constraints are imposed and modified using the Edit Constraints dialog. However, some modules in Materials Studio only honor certain types of constraints, while others ignore all constraints. The modules that currently support constraints are listed below, along with details of the types of constraints that are supported: CASTEP: Supports atom positions fixed in Cartesian space, fixed lattice parameters, and fixed interatomic distances, angles, and torsions, but ignores all combinations of constraints on the x, y, and z components of Cartesian atom positions and geometric constraints. Discover: Supports atom positions fixed in Cartesian space, but ignores partial constraints on the x, y, or z components of Cartesian atom positions, constraints on fractional positions, and geometric constraints. Note. It is not possible alter constraints between simulations when using the Restart option. DFTB+: Supports atom positions fixed in Cartesian or fractional space and fixed lattice parameters, but ignores partial constraints on the x, y, or z components of Cartesian atom positions and geometric constraints. DMol3: Supports atom positions fixed in Cartesian space, and partial constraints on the x, y, or z components of Cartesian atom positions, but ignores constraints on fractional positions and lattice parameters. Additionally, DMol3 supports fixed interatomic distances, angles, and torsions in nonperiodic structures. Note. DMol3 does not support constraints for the TS Search task. Forcite: Supports atom positions fixed in Cartesian or fractional space and fixed lattice parameters, but ignores partial constraints on the x, y, or z components of Cartesian atom positions and geometric constraints. Fractional constraints are not supported for Dynamics calculations. GULP: Supports atom positions fixed in Cartesian or fractional space, but ignores constraints on lattice parameters, partial constraints on the x, y, or z components of Cartesian atom positions, and geometric constraints. Mesocite: Supports bead positions fixed in Cartesian or fractional space and fixed lattice parameters, but ignores partial constraints on the x, y, or z components of Cartesian bead positions and geometric constraints. Fractional constraints are not supported for Dynamics calculations. ONETEP: Supports atom positions fixed in Cartesian space and fixed lattice parameters, but ignores all combinations of constraints on the x, y, and z components of Cartesian atom positions and geometric constraints. Note. ONETEP cannot change lattice geometry. QMERA: The support of constraints depends on the task and algorithm chosen. All geometry optimizations and the Baker transition state optimization algorithms can use atoms fixed in Cartesian space, but will ignore partial constraints on the x, y, or z components of Cartesian atom positions. QMERA also supports fixed interatomic distances, angles, and torsions in HDLC geometry or transition state optimizations. Note. In QMERA HDLC transition state optimizations, the atoms allowed to move are determined by the TS core atoms and constraints set in the structure document are silently ignored. For HDLC optimizations fixed torsions, angles, or distances are only considered when all atoms involved are not fixed in Cartesian space. If a fixed atom is included in a measurement constraint, the measure will be silently ignored and the atomic constraint respected. Reflex/Reflex Plus (Powder Refinement and Powder Solve): Supports fixed interatomic torsions and fixed lattice parameters, but ignores constraints on Cartesian and fractional atom positions and other geometric constraints. Note. All the other Materials Studio modules ignore all the types of constraints that can be defined using the Edit Constraints dialog. |
3楼2010-06-07 12:45:40