User Notices

Warning

The original version of MoSDeF-GOMC, which uses Parmed as the software backend, will be deprecated by December 2022. This Parmed version is already replaced with the new MoSDeF-GOMC version, which uses MoSDeF’s GMSO software as the new backend. We recommend that the new GMSO version of MoSDeF-GOMC be used because it has many new features, and the Parmed is no longer supported.

The new MoSDeF-GOMC version using GMSO allows for a more flexible and better user experience as it has the following new features:

1. The ability to use Lennard-Jones (LJ) and the Mie potential individually or in combination for non-bonded interactions. The Exp6 (Buckingham) non-bonded potential will be added in the future.

2. The user can build a force field file using the GMSO formatted XML, which allows the user to enter the equations and units for the non-bonded and bonded interactions. This includes different dihedral forms (RB-torsions, OPLS, and periodic dihedrals) and the ability to use the Kelvin energy units. Provided the equation form is permitted in the MoSDeF-GOMC software, MoSDeF-GOMC automatically converts them to the usable form and scales the coefficients accordingly

3. All MoSDeF-GOMC functions now require the unyt package units unless the values are unitless, ensuring the user enters the proper units. MoSDeF-GOMC will internally handle the unit conversions and write the files with the correct units.

4. Automatic application of the mixing/combining rules, if provided in the force field XML files.

5. Other new features exist, so please see the MoSDeF-GOMC documentation for more features.