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一些molecule文件和atom文件
(a) CuBTC_M4.mol文件, 不管是生成pmap, 还是emap, 还是GCMC的时候, 都是同一个, 其文件内容如下:
字数限制, 该文件内容不完整.
## Basic Molecule Information
## CuBTC Model-4
## CuBTC, Total number of atom in CuBTC UnitCell: 624
## The Charge Information is from, JPCB, 2006, 110, 17776
## Cu: 1.098 * 48
## O: -0.665 * 192
## Ca: 0.778 * 96
## Cb: -0.092 * 96
## Cc: -0.014 * 96
## H: 0.109 * 96
## The initial coordinates (dehydrated form) are from "Science, 1999, 283, 1148"
Molecule_Name: CuBTC_M4 CHARGED
Coord_Info: Listed Cartesian Rigid NOTRANSFORM
624
1 8.341 6.405 -1.376 O_CuBTC_M4 -0.665 0 0
2 18.002 19.938 -1.376 O_CuBTC_M4 -0.665 0 0
3 18.002 6.405 1.376 O_CuBTC_M4 -0.665 0 0
4 8.341 19.938 1.376 O_CuBTC_M4 -0.665 0 0
5 -1.376 8.341 6.405 O_CuBTC_M4 -0.665 0 0
6 -1.376 18.002 19.938 O_CuBTC_M4 -0.665 0 0
7 1.376 18.002 6.405 O_CuBTC_M4 -0.665 0 0
.....
.....
621 10.195 21.654 4.689 Cb_CuBTC_M4 -0.092 0 0
622 11.362 20.990 5.353 Ca_CuBTC_M4 0.778 0 0
623 10.195 4.689 21.654 Cb_CuBTC_M4 -0.092 0 0
624 11.362 5.353 20.990 Ca_CuBTC_M4 0.778 0 0
Fundcell_Info: Listed
26.34300 26.34300 26.34300 # unit cell edge lengths
90.00000 90.00000 90.00000 # unit cell angles
0.00000 0.00000 0.00000 # origin of unit cell
26.34300 26.34300 26.34300 # effective bound box size
(b) CO2_C_prob.mol 文件
Molecule_Name: CO2_C_prob
Coord_Info: Listed Cartesian Rigid
1 # Number of atoms in molecule
1 0.000000 0.000000 0.000000 C_CO2 0.0 0 0
Atom文件比较简单, 这里给出分别来自CuBTC和CO2的原子文件为例
(c) Cu_CuBTC.atm
##### Basic atom information
Atom_Name: Cu_CuBTC
Atom_Symbol: Cu
Atom_SS_Charge: 0.0
Atom_SZ_Charge: 0.0
Atom_Mass: 63.546
Atom_Valency: 2
(d) C_CO2.atm
##### Basic Atom Information
Atom_Name: C_CO2
Atom_Symbol: C
Atom_SS_Charge: 0.4
Atom_SZ_Charge: 0.4
Atom_Mass: 12.0
Atom_Valency: 4
[ Last edited by qphll on 2010-11-3 at 14:42 ] |
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