Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”, J. Chem. Phys. 123, 144104...
8 members (0 subcategories, 0 files) - 07:57, 20 October 2023
geometric parameters: Monitoring geometric parameters. Thermodynamic integration: Thermodynamic integration IMPORTANT NOTE: The simulation methods described...
0 members (0 subcategories, 0 files) - 16:51, 20 March 2020
Defines how many ranks work on the first image in the thermodynamic coupling constant integration (VCAIMAGES). NOMEGAPAR Parallelize over imaginary frequency...
18 members (0 subcategories, 0 files) - 07:56, 26 July 2022
copies of the system of interest. An ensemble will always depend on three thermodynamic state variables, as for example particle number N, temperature T and...
5 members (0 subcategories, 0 files) - 06:28, 8 May 2024
Defines how many ranks work on the first image in the thermodynamic coupling constant integration (VCAIMAGES). NOMEGAPAR Parallelize over imaginary frequency...
18 members (0 subcategories, 0 files) - 07:56, 26 July 2022
copies of the system of interest. An ensemble will always depend on three thermodynamic state variables, as for example particle number N, temperature T and...
5 members (0 subcategories, 0 files) - 10:05, 21 November 2023
