Package name: 1,1-DICHLOROETHANE

Package ID: 2729
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 xfer3-303.itp 1b51dc4a7b370c6e6053718192bb9081739f6983
Topology xfer3-303.top c82147cc1a1bebe4558dbc7659d919a0ad48cbaf
Structure xfer3-303.pdb 7391820d9d846cd88b881878560fa06daeb15402

Compound details
Ligand code UNL
Molecule identifier 2EAEE9B22E8FA762
Displayed name 1,1-DICHLOROETHANE
Canonical IUPAC name 1,1-bis(chloranyl)ethane
Formula C2H4Cl2
Molecular weight 98.96
Charge 0
Number of atoms 8
SMILES C(C)(Cl)Cl
PubChem CID 6365
CAS RN 75-34-3
Other names 1,1-DICHLOROETHANE • 75-34-3 • 36967_RIEDEL • NCGC00091482-01 • InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H • 1,1-Dichloorethaan [Dutch] • 1,1-Dichloraethan [German] • 1,1-Dichlorethane • 1,1-Dichloroethane Ethlidene chloride • 1,1-Dichloroethane [UN2362] [Flammable liquid] • 1,1-Dicloroetano [Italian] • 1,1-Ethylidene dichloride • Aethylidenchlorid [German] • CCRIS 224 • Chlorinated hydrochloric ether • Chlorure dprimeethylidene [French] • Cloruro di etilidene [Italian] • EINECS 200-863-5 • Ethane, 1,1-dichloro- • Ethylidene chloride • Ethylidene dichloride • HSDB 64 • NCI-C04535 • RCRA waste no. U076 • RCRA waste number U076 • UN2362 • alpha,alpha-Dichloroethane • Dichloroethane, 1,1- • c0891 • 48512_SUPELCO

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

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