Compute

Ad hoc

A mode specifying default values for parameters missing in a given molecularmechanics force field. This stops warnings about missing parameters.Ad hoc is convenient for preliminary optimization of hand-drawn molecules.

Monte Carlo

Hybrid Monte Carlo simulations. The xHMC method is enabled by default whose speed is comparable to molecular dynamics. The method benefits from GPU acceleration.

Replicas Exchange

Replicas Exchange Molecular Dynamics simulations. The method benefits from multi-core processors.

Dynamics

Molecular dynamics simulations. The method benefits from GPU acceleration.

Optimize

Geometry optimization in the current molecular mechanics force field. CPU only.

 

 

 

 

Software for


Examples

 

Manual