Users.Programs.mol_Initialize

mol_Initialize.m: Set force field parameters and initial values

This function should be run to initialize all the variables used in subsequent runs of mol_ScanPot_1D.m, mol_Optimize.m, mol_Vibrations.m, and/or mol_Dynamics.m. Note that mol_init.m is not part of the standard software distribution but has to be provided by the user, taylored to the specific simulation needs.

• Un-experienced users are referred to the demo examples of MolDynSim which are essentially self-explaining.

• Experienced users are referred to the explanation of MolDynSim variables which is a part of the Developers' Guide