Dataverse concerning Molecular simulation studies.
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371 to 380 of 578 Results
Unknown - 93.0 KB - MD5: 596d25149ba6aaf267baa62cc0c8a113
Topology file of a beta-CD molecule with a Trofymchuk surface linker in .top format.
Unknown - 655 B - MD5: b7552b01e5a5a3536c8c3898dbb80397
Main topology file of the free energy simulation with 1 benzene molecule in 1000 water molecules in .top format.
Unknown - 605 B - MD5: 851e0bdfa1d9b8962f766fd552f8fb52
Cartesian coordinates of a single benzene molecule in .gro format.
Unknown - 6.8 KB - MD5: 67e6c4881224f1a35a18752fda134d3d
Topology file of a benzene molecule in .top format.
Shell Script - 307 B - MD5: 7e56a792ff215d1960621df8c6848467
Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package.
Unknown - 7.5 KB - MD5: aaa3d67ac8a2e48cea8750118f60db9f
Cartesian coordinates of a gamma-CD molecule in .gro format.
Unknown - 8.3 KB - MD5: d9f38a43170b39e86b4eaa8791ab2aa7
Cartesian coordinates of a gamma-CD molecule with a Huq surface linker in .gro format.
Unknown - 107.5 KB - MD5: e7e864edd767a13516366a876588232c
Topology file of a gamma-CD molecule with a Huq surface linker in .top format.
Unknown - 97.7 KB - MD5: 191c03a5e7402de781c0a31d9f841b4c
Topology file of a gamma-CD molecule in .top format.
Unknown - 8.0 KB - MD5: 4626505ea9d6e068b0c865f12802dd74
Cartesian coordinates of a gamma-CD molecule with a Trofymchuk surface linker in .gro format.
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