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