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Molecular modeling with Ascalaph

Ascalaph is a general purpose molecular modeling software that performs quantum mechanics calculations for initial molecular model development,molecular mechanicsand dynamics simulations in the gas or in condensed phase. It can interact with external molecular modeling packages (MDynaMix,ORCA,NWChem,CP2K,PC GAMESS/Fireflyand DelPhi).

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Biomolecular simulations with Abalone

Abalone is designed for macromolecular simulations (proteins, DNA). It supports both explicit and implicit solvent models. In contrast to Ascalaph, tailored to the simulation of small molecules, Abalone is focused on molecular dynamics modeling of biopolymers. It supports such effective methods as the Replica Exchange and hybrid Monte Carlo.

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