![]() ![]() LAMMPS is not distributed together with the Amsterdam Modeling Suite and has to be installed separately from. The interface between AMS and LAMMPS relies on the LAMMPS Python package which in turn requires LAMMPS to be built as a dynamic library. In this mode, the engine will still set up all force field parameters as usual, but instead of evaluating the potential directly in AMS, the engine converts the parameters into a a LAMMPS data file and then invokes LAMMPS as an external pipe worker.Īs of AMS2023, this option is fully supported only for Type UFF. The ForceField engine can optionally offload the evaluation of energies and forces to LAMMPS to accelerate the calculation, possibly leveraging a GPU. Scaling factor for repulsion/dispersion interactions between atoms connected to 3rd order (via a dihedral). Scaling factor for charge-charge interactions between atoms connected to 3rd order (via a dihedral). Scaling factor for charge-dipole interactions between atoms connected to 3rd order (via a dihedral). Scaling factor for dipole-dipole interactions between atoms connected to 3rd order (via a dihedral). This correction should be enabled only for a homogeneous liquid. LongRangeCorrection TypeĪdd a long-range dispersion correction to the energy and pressure for 3D-periodic systems. DFTB is of course much more expensive than a forcefield, but if you run a MD calculation you can maybe afford a single DFTB calculation on the system. The simplest way is the use the GuessCharges key, that uses an engine that can calculate atomic charges. See also example LoadCharges, and ChargedMolecules. Essentially you will always need to specify atomic charges to make the results more realistic, either via the input or using one or the following options. By default the partial charges in a force field calculation are zero. The UFF forcefield has some very rudimentary partial charges guessing, only setting charges for atoms in water molecules. Disabling energy terms ¶īy default all force field energy terms are calculated, however, you can disable each one of them individually.Įxpert key, that allows you to disable specific energy terms. Larger values will make the real-space summation faster but less accurate. Alternatively, if the is set but is not then the value affects the. ![]() Value of the error function that should be used to determine the cutoff radius for real-space Ewald summation if is set on input. Zero means the internal defaults will be used depending on the (if Alpha=0 then the cutoff will be set to 50 Bohr, otherwise to 20 Bohr). Set the cutoff value for the real-space summation. Using a larger value may require a smaller GridSpacing to be accurate. Smaller grid spacing will make the reciprocal energy calculation more accurate but slower. Grid spacing in the particle mesh Ewald method. Set to false to use real-space pair summation instead of the Ewald, which is the default and the only option for molecules, 1D and 2D periodic systems. Negative value means the will be determined automatically from the and values. Set to zero to disable the reciprocal-space Ewald part. Using a larger without decreasing may increase the error in the reciprocal-space contribution. This parameter shifts the workload from real space (smaller alpha) to reciprocal space (larger alpha). Configures the details of the particle mesh Ewald (PME) summation of the Coulomb interaction. ![]()
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