atom

See release notes for this release on GitHub: https://github.com/mholmboe/atom/releases/tag/v3.0.1

See release notes for this release on GitHub: https://github.com/mholmboe/atom/releases/tag/v3.00

Some new functions.

Small updates.

A few updates that hopefully will speed up certain things.

New bond_angle_dihedral_atom() function! A function that can find the indexes (see Dihedral_index) and calculate the dihedral angle between atoms that share two angles! Also some new features to the show_atom() plotting function.

Updates to the rdf_atom, density_atom and xrd_atom functions, plus a new very basic import_atom_mol2 function.

Various small updates, especially to the forcefield functions. Also, a new plotting function called show_atom(). Its a bit slow but puts on a good show! Try also the rewritten xrd_atom() function that can generate a simple X-ray profiles.

New cool density_atom function that can plot density profiles and if charges are present also can plot charge density profiles, electric field profiles and the electrostatic profile.

Small updates.

Moved from GitHub

New functions for healing/fusing/protonating sites, reading pdb trajectories with changing number of atoms etc.

Some small updates plus one new function called xrd_atom which generates a simplistic XRD pattern from a .pdb | .gro file or an existing atom struct with is Box_dim taken as the unit cell.

Some new functions and better support for triclinic systems.

Updated the documentation

Updated some documentation.

Updated several functions, better supports trajectory import/export for instance. Try also the new solvate_atom function, solvates with spc, spce, tip3p, tip4p, tip5p water models at any given density.

Updated these files:
import_atom_gro.m, import_atom_xyz.m, import_gro_traj.m, import_traj.m, import_xyz_traj.m, write_atom_xyz.m, write_gro_traj.m, write_xyz_traj.m

Change of title.

Added more functions

Changed tags.

Improved documentation and some new LiveScripts demonstrating some of the atom struct functions. I have also added a small tutorial on how to use the scripts to construct a hydrated organoclay system.

Added some more functions.