1 to 10 of 577 Results
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 740 B -
MD5: f96c5d4888d27a901d7a58b9175cabdc
Cartesian coordinates of a single 1-butanol molecule in .gro format. |
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 9.1 KB -
MD5: cc98395393960b384e3b32d3d4469dc5
Topology file of a 1-butanol molecule in .top format. |
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 605 B -
MD5: 2efbf3f74fb753c88848b26f90039c28
Cartesian coordinates of a single 1-propanol molecule in .gro format. |
Sep 21, 2023 -
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Unknown - 6.9 KB -
MD5: 68299bf382750177b89434aa9134df8e
Topology file of a 1-propanol molecule in .top format. |
Unknown - 212.9 KB -
MD5: b9e5417ddd7c9affc2feebe009cfccf9
Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format. |
Unknown - 203.0 KB -
MD5: 330bbb94560508ce8953d0dec6fa9ff6
Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format. |
Plain Text - 494.9 MB -
MD5: f2bab1699d0266c5ff916d7b5a783de1
Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format. |
Unknown - 212.9 KB -
MD5: c001f58bb63403c1a9e53d9c99951549
Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format. |
Unknown - 213.2 KB -
MD5: 247a4092c6395c4b958c36cc6b8da795
Cartesian coordinates of the biased free energy simulation in the bound state in orientation 1 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format. |
Unknown - 213.2 KB -
MD5: e305fe61da4d374b7a06f579f8cc148d
Cartesian coordinates of the biased free energy simulation in the bound state in orientation 2 with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format. |