List of export functions
Contents
Version
2.11
Contact
Please report problems/bugs to michael.holmboe@umu.se
Export of structure/toplogy files
- write_atom_all(atom,Box_dim,filename_out,varargin) % This function tries to write various files for you. Works best for systems designed for Clayff...
- write_atom_cif(atom,Box_dim,filename_out) % This function writes a basic .cif file from the atom struct
- write_atom_gro(atom,Box_dim,filename_out) % This function writes a gro file. Does it also write velocities?
- write_atom_itp(atom,Box_dim,filename_out,varargin) % This script creates and prints a gromacs .itp file. Works best for clayff or interface ff with spc, spce or tip3p
- write_atom_lmp(atom,Box_dim,filename_out,varargin) % This script creates and prints a lammps data file (.lj). Works best for Clayff systems
- write_atom_mol2(atom,Bond_index,Box_dim,filename_out) % This function writes a .mol2 file from the atom struct
- write_atom_oplsaa_go_itp(atom,Box_dim,filename_out,varargin) % This custom made script creates and prints a gromacs .itp file for
- write_atom_pdb(atom,Box_dim,filename_out) % This function writes an .pdb file from the atom struct using Gromacs
- write_atom_pqr(atom,Box_dim,filename_out,varargin) % This function writes an .pqr file from the atom struct
- write_atom_psf(atom,Box_dim,filename_out,varargin) % This function writes an .psf file from the atom struct
- write_atom_xyz(atom,Box_dim,filename_out) % This function writes an XYZ file from the atom struct
- write_atom(atom,Box_dim,filename_out,varargin) % This function writes the below listed file types depending on the filename and passed variables, ie either a .gro|.pdb|.xyz|.itp and so on
Export of trajectory files
- write_gro_traj(atom,traj,Box_dim,filename_out) % This function writes a .gro trajectory
- write_atom_multiple_gro(atom,traj,filename_out) % % * This function writes a .gro trajectory I think this function works...
- write_pdb_traj(atom,traj,Box_dim,filename_out) % This function writes a .pdb trajectory
- write_xyz_traj(atom,traj,Box_dim,filename_out) % This function writes a .xyz trajectory
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Version
2.11
Contact
Please report problems/bugs to michael.holmboe@umu.se