M-Chem: For Modeling Biological Systems
Q-Chem is pleased to introduce M-Chem: A new state-of-the-art package for modeling large biomolecular systems. It is scheduled for release in late July. Highlights include:
- High-performance MPI/OpenMP hybrid implementation for molecular dynamics (MD) simulations
- Fixed charge (Amber), polarizable (AMOEBA), and ReaxFF force fields
- Nose-Hoover thermostat and barostats, conjugate gradient self-consistent field and novel extended Lagrangian schemes for solving the many-body forces, periodic boundary conditions, and particle mesh Ewald
- Modular front-end that stream-lines parameter assignment and system preparation in a more user-friendly and reproducible way for standard force fields and protein-water simulations
- QM/MM integration with ReaxFF
- Trajectory formats for analysis in other codes
Features Included in M-Chem
AMOEBA Force Field
The AMOEBA force field incorporates polarization effects to provide improved accuracy over traditional non-polarizable force fields.
Python Interfacing
M-Chem includes Python-based interfacing for input processing and system solvation.
ReaxFF
ReaxFF is a reactive force field that enables accurate simulations of bond breaking and formation, making it useful for modeling reactions and materials.
QForce
An automated, open-source toolkit for augmenting transferable force fields with data from QM calculations. The resulting force fields provide improved accuracy at no additional cost. Check out the GitHub repository here!
Fast Parallel Performance
- Hybrid MPI/OpenMP Capabilities
- Molecular dyanamics with the AMOEBA force field
- Nose-Hoover thermostat and barostat
Open-MP Capabilities
- Molecular dynamics with AMOEBA and MBUCB force fields
- Single-point calculations with AMOEBA, e.g. for Monte-Carlo simulations
- In vacuo molecular dynamics simulations with AMOEBA
- Evaluation of induced electrostatic AMOEBA term with conjugate gradient and extended Lagrangian schemes (iEL/SCF and iEL/0-SCF)
M-Chem will be coming later this July! Stay tuned!