free-energy
| Topic | Replies | Views | Activity | |
|---|---|---|---|---|
| Free energy landscape calculation using gmx sham module |
|
0 | 11 | October 20, 2021 |
| Non equilibrium alchemical transformations - Creation - couple-intramol=no |
|
0 | 6 | October 20, 2021 |
| Free energy calc gives "WARNING: Some of these results violate the Second Law of Thermodynamics" |
|
4 | 72 | September 17, 2021 |
| AWH FEP mdp options |
|
5 | 230 | September 3, 2021 |
| Segmentation fault on NVT, free energy calculation |
|
4 | 53 | August 19, 2021 |
| gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files |
|
0 | 180 | June 10, 2021 |
| Negative information entropy in free energy calculations |
|
0 | 55 | June 4, 2021 |
| Free energy perturbation - mdp parameters |
|
2 | 138 | May 2, 2021 |
| Dt in free energy perturbation calculations |
|
2 | 65 | April 1, 2021 |