yamilhernandezurquieta/SolvateIt-V1.0: Version 3.1-2
Abstract
****SolvateIt Version 3.1 This new version of SolvateIt: -Uses a convergence protocol based on energy calculation with a force field. It is possible to select from the Universal Force Field (UFF), Merk Molecular Force Field (MMFF94), Extenden MMFF94 (MMFF94s), and Optimized Potentials for Liquid Simulations (OPLS-AA) force fields to calculate the energy each time SolvateIt attempts to locate a new solvent molecule. -Improves the protocol for generating the Solvent Excusion Surface (SES) and the Solvent Accessible Surface (SAS) with greater accuracy. This improvement also allows the SAS surface to be expanded to generate different point layers, enabling the formation of more than one solvent layer. -Improves the formation of different solvent types through a strategy that places one molecule of each solvent type at a time; that is, when a molecule of one solvent is placed, it is switched to another solvent so that the layer is well mixed until the desired solvation percentage is reached. -Allows saving and viweing the Solvent Exclusion Area (SEA), the SES and the SAS. Version 3.1 fixes an error of version 3.0 in MMFF94s and OPLS-AA force fields for aromatic molecules. The version 3.1 uploaded previously was incorrect (it was actually version 2); the new relesase (version 3.1-2) is the correct Version V3.1
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 1 July 2026