Package name: azanium

Package ID: 2001
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:33
Modified at 2016-09-03 23:08:33

Abstract

The topology was generated using MOL2FF.

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 23:08:33 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology ND4-ion-1.itp 1bff63c002a0099da1ddf2ec64d81a6d51c0a193
Structure ND4-ion-1.pdb bbd03b7a29c7244c48a71ed2dbacc76bcfb18d8d

Compound details
Ligand code NH4
Molecule identifier 718B4D872DCF8752
Displayed name azanium
Canonical IUPAC name azanium
Formula H4N
Molecular weight 18.04
Charge 1
Number of atoms 5
SMILES [NH4+]
PubChem CID 223
CAS RN —
Other names azanium • nitrogen(+1) dihydride cation • AMMONIUM • 14798-03-9 • 6684-80-6 • 14158-23-7 • [NH4](+) • AMMONIUM CATION WITH D • ND4 • AIDS-114551 • AIDS114551 • Ammonium ion(+) • Ammonium(+) • NH4+ • Ammonium ion • Ammonium(1+) • CHEBI:29338 • NH2(+) • azanylium • dihydridonitrogen(1+) • CHEBI:29352 • N(+) • Nitrogen cation • nitrogen(1+) • Ammonium ion(1+) • C01342 • NH2+ • Ammonia ion (NH4+) • Ammonia, ion (NH41+) • Ammonium (8CI,9CI) • Ammonium (NH4+) • Ammonium cation • Ammonium ion (NH4+) • Nitrogen tetrahydride • CHEBI:28938 • NH4(+)

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

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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