Stuttgart Center for Simulation Science (SC SimTech)

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20,261 to 20,270 of 20,639 Results

GT4_deprotonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 12.8 KB - MD5: 655411f3329a2a7394337ffae309771e Topology file of the guest molecule GT4 in the deprotonated state in .top format.
GT4_protonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.1 KB - MD5: 0e5e7d37cff0029757d5eee2e80b02f5 Cartesian coordinates of the guest molecule GT4 in the protonated state in .gro format.
GT4_protonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 13.4 KB - MD5: 90fcaef611b61aa4986c3fc94550a1a9 Topology file of the guest molecule GT4 in the protonated state in .top format.
GT5_deprotonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.2 KB - MD5: dee793127aa3303e649f701736c5958d Cartesian coordinates of the guest molecule GT5 in the deprotonated state in .gro format.
GT5_deprotonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 14.4 KB - MD5: f50580b58ccd97ae02783cf6531ec664 Topology file of the guest molecule GT5 in the deprotonated state in .top format.
GT5_protonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.3 KB - MD5: 8ac9b930aacc8b4d463b32dab5213105 Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.
GT5_protonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 14.9 KB - MD5: 4758356c8730634da23c7a5e65a9eeac Topology file of the guest molecule GT5 in the protonated state in .top format.
mixture_nu0.5_F400N_projections.tar.gz Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content Gzip Archive - 1.4 GB - MD5: 1cd77dc2fc37ebb7b6640dfc6c7f8747 Projection images (360 deg, angle increment 0.25 deg), dark image (di) and open beam image (ob) in 16 bit *.tif file format. Preload F_stat. = 400 N.
mixture_nu0.5_F400N_reconstructed.tar.gz Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content Gzip Archive - 992.7 MB - MD5: ce3904add33d71fdc31bab47d24b2000 Reconstructed micro-XRCT data set in 16 bit *.tif file format. 972x972x768 voxels with the uniform voxel size of 110 µm. Preload F_stat. = 400 N.
mixture_nu0.5_F800N_projections.tar.gz Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content Gzip Archive - 1.4 GB - MD5: a6ebd773f66e49d4ef92499cb1bc7284 Projection images (360 deg, angle increment 0.25 deg), dark image (di) and open beam image (ob) in 16 bit *.tif file format. Preload F_stat. = 800 N.

GT4_deprotonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 12.8 KB -

Topology file of the guest molecule GT4 in the deprotonated state in .top format.

GT4_protonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.1 KB -

Cartesian coordinates of the guest molecule GT4 in the protonated state in .gro format.

GT4_protonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 13.4 KB -

Topology file of the guest molecule GT4 in the protonated state in .top format.

GT5_deprotonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.2 KB -

Cartesian coordinates of the guest molecule GT5 in the deprotonated state in .gro format.

GT5_deprotonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 14.4 KB -

Topology file of the guest molecule GT5 in the deprotonated state in .top format.

GT5_protonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.3 KB -

Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.

GT5_protonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 14.9 KB -

Topology file of the guest molecule GT5 in the protonated state in .top format.

mixture_nu0.5_F400N_projections.tar.gz

Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content

Gzip Archive - 1.4 GB -

Projection images (360 deg, angle increment 0.25 deg), dark image (di) and open beam image (ob) in 16 bit *.tif file format. Preload F_stat. = 400 N.

mixture_nu0.5_F400N_reconstructed.tar.gz

Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content

Gzip Archive - 992.7 MB -

Reconstructed micro-XRCT data set in 16 bit *.tif file format. 972x972x768 voxels with the uniform voxel size of 110 µm. Preload F_stat. = 400 N.

mixture_nu0.5_F800N_projections.tar.gz

Nov 30, 2021 - micro-XRCT data sets and in situ measured ultrasonic wave propagation of a pre-stressed monodisperse rubber and glass particle mixture with 50% volume rubber content

Gzip Archive - 1.4 GB -

Projection images (360 deg, angle increment 0.25 deg), dark image (di) and open beam image (ob) in 16 bit *.tif file format. Preload F_stat. = 800 N.

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