Package name: ETHANE

Package ID: 2727
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:23
Modified at 2016-09-03 23:10:23

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:23 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-301.itp a6a13dd0ed1b704dff3fed6a23ef7e9249ca8eaf
Topology xfer3-301.top 5444f370e6eb1764b85feab361102da71ab45bf4
Structure xfer3-301.pdb 11d43440cd08adeb146afe8e8ef8e28d7c976bcd

Compound details
Ligand code EHN
Molecule identifier 48F6C98BB4B46628
Displayed name ETHANE
Canonical IUPAC name ethane
Formula C2H6
Molecular weight 30.07
Charge 0
Number of atoms 8
SMILES CC
PubChem CID 6324
CAS RN 74-84-0
Other names ETHANE • 74-84-0 • Bimethyl • Dimethyl • EINECS 200-814-8 • Ethane [UN1035] [Flammable gas] • Ethane, refrigerated liquid [UN1961] [Flammable gas] • Ethyl hydride • HSDB 941 • Methylmethane • UN1035 • UN1961 • 480606_ALDRICH • N-Hexylethylenediamine • ETY • InChI=1/C2H6/c1-2/h1-2H • CH3CH • CHCH3 • OET • Alkanes, C2-3 • N5285_SIAL • N1876_SIAL • Neomycin trisulfate salt hydrate • N6386_SIGMA • Aethan • C2H6 • CH3-CH3 • CHEBI:42266 • Ethan • Alkanes, C1-2 • EHN • Liquid overheads • 539775_ALDRICH • 295302_ALDRICH • CH3-CH2 • eth • N6910_SIGMA • ETHYL GROUP • EINECS 270-651-5 • Hydrocarbons, C2-4 • 00582_FLUKA • EINECS 271-734-9

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

Actions
Documentation
Support

"It Doesn't Have to Be Tip Top" (Pulp Fiction)