Download Amsterdam Modeling Suite (AMS) 2020.102 with Original license It is one of the most powerful computational chemistry software for chemists. Amsterdam Modeling Suite software includes various modules as ADF، BAND، DFTB، Quantum Espresso، MOPAC، ReaxFF، PLAMS، COSMO-RS،.
- ADF: A powerful density functional theory program for molecules, particularly strong in spectroscopy and inorganic chemistry.
- BAND: A very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires.
- DFTB: Density Functional Tight Binding: fast approximate DFT for molecules, 1D, 2D, and 3D. DFTB module also includes fast semi-empirical MOPAC engine, also with any periodicity.
- MLPot: Machine Learning Potential backend to explore potential energy surfaces with the AMS driver.
- ReaxFF: Reactive force-field for large-scale molecular dynamics simulations with chemical reactions.
- COSMO-RS: Instant fluid thermodynamics from quantum mechanics and property predictions from group contributions.
What’s new in AMS2020?
Our molecular DFT code ADF is now fully integrated with the AMS driver. This enables you to more easily and efficiently explore potential energy surfaces, for example to find transition states .Now it is also easier to screen molecules for desired properties and to set up workflows across different methods.
Researchers can perform a larger variety of multi-layer calculations for molecules as well as for periodic systems with the new hybrid engine. Any quantum mechanics and force field-based methods can be combined in any number of layers with mechanical embedding through a subtractive scheme. Electrostatic embedding through additive QM/MM is available for 2-layer systems with ADF, BAND or DFTB as the quantum mechanical region.
Explore conformers, reaction energies, and potential energy surfaces with fast and accurate high-dimensional neural network potentials (HDNNPs) ANI-1ccx and ANI-2x or use your own machine learning potentials.
The central AMS driver has several new analysis tools, improvements in the MD driver and geometry optimizer, enabling them for all atomistic engines in the Amsterdam Modeling Suite. COSMO-RS can now deal with conformers, multiple protonation states and explicit solvent coordination.
- External electric fields: homogenous and multipole charges for 0D, 1D, and 2D periodic systems
- Better thermodynamics with the free rotor interpolation for low frequencies Mobile block
- Hessian normal modes: parts of the molecule as rigid blocks
- More vibrational spectra: (resonance) Raman,
(resonance) vibrational Raman optical activity, vibrational circular dichroism
Regions to simplify input for options for a subset of atoms
- Include additional potential terms (i.e. springs) through restraints
Molecular Dynamics improvements
Accelerating bonding reactions (bond boost)
Time-dependent lattice deformations
Selectively disable writing some parts of an MD trajectory
- Trajectory analysis improvements
Reaction networks (ChemTraYzer)
Tracking molecular adsorption
- including FTIR and diffusion coefficients
Geometry optimizer improvements
Optimize periodic models using
delocalized coordinate systems (Quasi-Newton)
Constraints for the lattice degrees of freedom
Distance-based constraints (sum or difference),
also available for PES scans
Specify an approximate reaction coordinate (TSRC)
- Integrated with AMS driver
- New and easier input (conversion scripts)
- Doubly parallelized numerical frequencies
- Faster geometry optimization with an initial Hessian from a faster engine
- Quickly validate nature of minimum or transition state with PES point characterization
Symmetrization in ADF no longer default
AMS driver symmetry (including non-Abelian point groups)
- Fast G0W0 and RPA single point calculations
Accelerated canonical MP2, enabling fast calculations on 100+atom molecules
also for DSD and standard double hybrids (DOD still the fastest)
ADF & BAND
- Scalar relativistic ZORA treatment by default
- QM/MM and QM/QM’ calculations
with any periodicity (Hybrid Engine)
- STO basis sets for hypothetical
- elements Uue (Z=119) and Ubn (Z=120)
- GFN1-xTB is the new default model
- Much faster GFN1-xTB calculations with many k-points
- Use as higher or lower level engine in multi-layer calculations
Machine learning potentials
- Interface between the AMS driver and several ML potential backends
- Pre-parametrized high-dimensional neural network potentials:
- Hybrid Engine: easily set up QM/MM, QM/QM’, MM/MM’, and multi-layer
- QM engines: ADF, BAND, DFTB, MOPAC
- MM engines: ReaxFF, ML Potentials
- new Force Field engine (UFF, GAFF, Amber, Tripos)
- Electrostatic embedding for two-layer QM/MM, with DFT or DFTB
- Default via AMS driver: easy module switching
- Can now treat 1D and 2D periodic systems
- Tapered bond orders
- Charge constraints
- More accurate fluid thermodynamics with multiple species, e.g.
- Different protonation and dissociation states
- Aggregation to dimers and oligomers
- Explicit solvation
- File Size: 1.70 GB
- Operating System: Windows x64-x86
- Activation Method: Licence
- Licence type: Single user unlimited
- Revision: R90821 2020.102
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