Molecular dynamics.

CULGI has an extensive suite of molecular dynamics algorithms, including a 3D molecular sketcher, a powerful atomtyper, and amorphous builder. Our software also has the capability to find new torsion force field parameters automatically. in additions, CULGI can read and write all popular molecular modeling formats through Open Babel. Even entire simulations can be imported and exported (on script level), for example to LAMMPS. The multiscale approach is also instrumental in building original structures.

For example, in a typical scenario, one would first establish a polymer system coarse-grained. After relaxation and subsequent reverse mapping (coarse-grained to molecular), one would then continue in molecular dynamics. In this way, very complex initial structures can be created.

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