1 to 10 of 212 Results
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. |
Unknown - 203.3 KB -
MD5: 657a9d28e8ba36a1d7ef07756493f934
Cartesian coordinates of the biased free energy simulation in the unbound state with 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format. |
Plain Text - 494.9 MB -
MD5: e8358ac33fe8e19152ca7be4899cbb17
Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules in txt format. |
Unknown - 213.1 KB -
MD5: 13c60536c5e9f134cb63d1dd00e70cbc
Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 p-nitrophenol molecule in 1000 water molecules simulated at 298 K in .gro format. |
Unknown - 4.3 MB -
MD5: 7b3cf7b66548520818671e8931c64d60
Cartesian coordinates of the simulation box of the pore without surface functionalization with 10 Benzene molecules in water simulated at 298 K in .gro format. |