GRACE 2.8 is now available under an annual or a perpetual license.
GRACE 2.8 includes
- A scriptable command line interface.
- A dispersion-corrected driver for the DFT code VASP.
- A dispersion-corrected driver for the DFT code FHIaims.
- A dispersion-corrected driver for TURBOMOLE.
- A highly efficient lattice energy minimizer.
- A novel structure generation algorithm that handles more than one flexible molecule per asymmetric unit in all 230 space groups.
- An effective procedure for the re-ranking of the most stable predicted crystal structures using dispersion-corrected DFT.
- Methodology to validate experimental crystal structure solutions.
GRACE 2.8 modules
- CSP factory: a module for automated in silico polymorphs screening
- Force Field Factory: a module for the automated generation of tailor-made force fields
GRACE 2.8 requires
For many components, AMS can assist with compilation and installation.
- A LINUX cluster (RHEL / Centos, version 6.6 preferred or newer) with 128 cores or more.
- A 64 bit operating system.
- The Intel compiler suite (C++ and Fortran 90) version 2013 or higher. GNU Compilers may also be used but generate less efficient code.
- IntelMPI. Other MPI flavours may also work. OpenMPI is not compatible on some hardware.
- A commun queuing system such as SGE, UGE or SLURM.
- The DFT code VASP version 5.2, licensed from the University of Vienna.
- For working with ionic and zwitter-ionic species, TURBOMOLE (version 6.3.1 or higher) licensed from COSMOLOGIC.
- For free energy calculations, “FHIaims”.
Next page: Method development