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Input files
interaction
This is the file that contains types of atoms, mass and different type of bonds, angles,
torsions and non-bonded interactions. In this file you have to specify the name of the potential files for bonds and angles, if you want to use the table for these interactions, and also the name of the tabulated potential file for the different type of non-bonded interactions.
Example interaction file
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******* CG trig2 bulk numerical potential 1=bead 1st gen. 2=bead 2nd gen.
2 No._of_different_atom_types
| **** Type |
Label |
Mass/(g/mole) |
| 1 |
CH3 |
15.023475 |
| 2 |
CH2 |
14.01565 |
2 No._of_different_types_of_bonds (Distance : nanometer, Potential: kJ/mol)
| ****Type_1 |
Type_2 |
pot_file |
| 1 |
2 |
a.pot |
| 2 |
2 |
a.pot |
2 No._of_different_types_of_bond_angles (Angle : Degree, Potential : kJ/mol)
| ****Type_1 |
Type_2 |
Type_3 |
pot_file |
| 1 |
2 |
2 |
a-b.pot |
| 2 |
2 |
2 |
a-b.pot |
2 No._of_different_types_of_torsions (Angle : Degree, Potential: kJ/mol)
| ****Type_1 |
Type_2 |
Type_3 |
Type_4 |
pot_file |
| 1 |
2 |
2 |
2 |
a-b-b.pot |
| 2 |
2 |
2 |
2 |
a-b-b.pot |
3 No._of_non-bonded_interactions (Distance : nanometer, Potential: kJ/mol)
| ****Type_1 |
Type_2 |
nb_pot_file |
| 1 |
1 |
aa.pot |
| 2 |
2 |
bb.pot |
| 1 |
2 |
ab.pot |
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- Arbitrary title
- The number of different atom type (attention the expression after this number is a keyword and must not be changed).
- Comment
- For each atom type, specify the arbitrary type number, atom label and mass (in g/mole).
- The number of different of types of bonds
- Comment
- Specify the atom types for each type of bond. If you want to use the potential table for bond interaction, you should put the name of files after the atom types.
If you don't want to use tabulated potential, don't put any things after the bond types.
- The number of different types of bond angles.
- Comment
- For each type of angles, specify the atom types that form the angle. If you want to use the potential table for bend interactions, put the names of corresponding
files after the atom types. If you don't want to use tabulated potential, don't put any things after the angle types.
- The number of different types of torsions.
- Comment
- For each type of torsions, specify the atom types and name of the potential table.
- The number of non-bonded interactions.
- Comment
- The atom types that are belong to each kind of non-bonded interactions, and the name of potential table.
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