Features & Capabilities
A Monte Carlo simulation package to calculate advanced structural properties of realistic polymer and composite materials using connectivity altering and traditional MC moves. Reverse Hybrid Monte Carlo technology allows to determine molecular structures using experimental data.
CHAMELEON is first generalized chain altering Monte Carlo software, which incorporates and extends the most advanced Monte Carlo moves and is compatible with all types of forcefields (United Atom, Explicit Atom, Coarse Grained) and uses modern software architecture to generate a robust and complete computational tool for simulating polymeric and complex molecular systems.
Supported simulation modules include:
- Realistic melt simulations (MELT)
- Continuous unperturbed chain simulations (CUC)
- Phantom chain simulations (PHANTOM)
Statistical ensembles include:
- Canonical (NVT)
- Isothermal-Isobaric (NPT)
- Semigrand Canonical (this ensemble is automatically selected when the End Bridging Monte Carlo move is used)
CHAMELEON additionally supports coarse grained representation of molecules in order to be used in multiscale modelling techniques. CHAMELEON is parallelized using OpenMPI and GPU processors.
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