kishantchem / modify_lammps_data

Deleting bonds, angles dihedrals and arranging it to create new lammps data file

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modify_lammps_data

Delete bonds, angles and dihedrals type and arrange it to a new lammps data file, For example: At most you can delete 1 bond, 1 angle and 1 dihedral type at a time.

Note1.

You can delete only one combination of bond, angle or dihedral type at a time

Note2.

Your input LAMMPS data should start from "Atom" Section, shown below

Example Input file shown below as well as provided in the main directory of this tool

1 1 3 0.000000 8.051000 -4.466000 -3.810000 #CS
2 1 9 0.000000 7.372000 -4.735000 -3.027000 #HS
3 1 9 0.000000 7.548000 -4.524000 -4.753000 #HS

Bonds

1 7 1 2
2 7 1 3
3 8 1 4

Angles

1 15 2 1 3
2 16 2 1 4
3 8 2 1 5
4 16 3 1 4

Dihedrals

1 11 2 1 4 14
2 11 2 1 4 18
3 11 2 1 4 10

Note3.

After building modified LAMMPS data, you need to see the total number of remaining bonds, angles and dihedrals, also if you deleted 2 types of bonds out of 8 types then remaining 6 bond types should be updated in the header section of LAMMPS Data file.