GRACE 2.4.94 is now available for sale under an annual 512 core license. With the license we provide help with the initial software installation and extensive user training on-site and/or via web conferencing. Knowledge transfer is a major part of our business. GRACE 2.4 is the most successful software for the crystal structure prediction of organic molecules.
GRACE 2.4 includes:
- A scriptable command line interface
- A dispersion-corrected driver for the DFT code VASP
- A dispersion-corrected driver for TURBOMOLE
- A dispersion-corrected driver for NWChem
- 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
- Force Field Factory: a module for the automated generation of tailor-made force fields
- CSP factory: a module for automated in silico polymorphs screening
GRACE 2.4 requires:
- 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.
- The DFT code VASP version 5.2, licensed from the University of Vienna.
- The Sun Grid Engine (SGE) or compatible (OpenGridEngine) queueing system – to be installed by the user
- For working with ionic and zwitter-ionic species, TURBOMOLE (version 6.3.1 or higher) licensed from COSMOLOGIC.
- For working with neutral species, NWChem , available under GNU public license, is an alternative to TURBOMOLE
For many components, AMS can assist with compilation and installation.
Next page: Method development