Dear Lammps Users
I want to simulate linear triatomic molecules like SCN-1 and OCN-1 in aqueous solution.
I have read that the linear geometry with an angle of 180 degree is not stable during simulations and thus
the system is substituted by a diatomic dummy molecule which conserves the moment of inertia of the actual
molecule.
I am curious to know that is it possible to do the simulation of these anions using Lammps and what necessary
checks and precautions are needed if possible?
Dear Lammps Users
I want to simulate linear triatomic molecules like SCN-1 and OCN-1 in aqueous solution.
I have read that the linear geometry with an angle of 180 degree is not stable during simulations and thus
the system is substituted by a diatomic dummy molecule which conserves the moment of inertia of the actual
molecule.
That is for use with shake.
I am curious to know that is it possible to do the simulation of these anions using Lammps and what necessary
checks and precautions are needed if possible?
You can use fix rigid or fix rigid/small. The main precaution is that rigid body integrators require a shorter time step than when using shake to produce stable trajectories.
Axel