Users.Programs.mol_ScanPot_1D
mol_scan_1D: Scan force field along specified direction
The MATLAB function mol_ScanPot_1D generates a one-dimensional scan of the potential energy hypersurface (force field) of a system of two molecules (equal or different species). Scans are along the distance between the two centers of mass, where rotations and/or shifts of the two molecules can be specified by the user.
In case of molecules of a single species, you will have to prepare special input where this species is duplicated
molecule{1}.n_mol = 1;
molecule{1}.n_froz = 0;
molecule{2} = molecule{1};
inter{1,2} = inter{1,1}
Source code
The MATLAB function mol_ScanPot_1D.m can be found here
File I/O
The resulting geometries (steps of the scan) are written to an xyz-file named scan_1D...xyz. This can be visualized, e.g., using JMOL or VMD software.
Variables
Note that function mol_Initialize.m has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
Related
