Release Culgi 11.0

automated fragmentation and parametrization CULGI 11.0

We are very pleased to announce the release of Culgi 11.0!
Three new major calculation types are introduced in Culgi 11.0 in comparison with Culgi 10.0:
  • QEq based COSMO surface calculations: an alternative to the quantum based COSMO surface calculations that is several orders of magnitude faster.
  • Reference Interaction Site Model (RISM) combined with hypernetted-chain (HNC) theory: a fast, numerical model for the thermodynamics of homogeneous liquid mixtures. DOI: 10.1021/acs.jcim.6b00003
  • The weighted histogram analysis method (WHAM): to calculate the potential of mean force.
Other notable improvements are:
  • The DPD algorithm is up to 40% faster and scales better using MPI.
  • Colloid dynamics is possible in NPT DPD simulations.
  • Single molecule calculations are significantly faster, especially for large molecules.
  • Option to obtain stress and density profiles in NPT MD simulations.
  • Option to obtain pair correlation based on the center of mass or geometric center of whole molecules.
  • Option to import tables from ASCII files.
  • Windows 10 support
Go to culgi.com/license or contact administration@culgi.com to obtain your license for Culgi 11.0!