Package name: ANTHRACENE

Package ID: 2812
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:36
Modified at 2016-09-03 23:10:36

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 23:10:36 | Modified at 2016-09-03 23:10:36 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_050_1.itp 42f91455559c6f95f3af578b1114c5e0bcf056f5
Topology SAMPL4_050_1.top 4a55e2859e5413c6b3868aa943fba21815e7e136
Structure SAMPL4_050_1.pdb e13dd72505927e0ea518331c774d0affcfb98a7b

Compound details
Ligand code AN3
Molecule identifier A25C6DE7B3DCA1B0
Displayed name ANTHRACENE
Canonical IUPAC name anthracene
Formula C14H10
Molecular weight 178.23
Charge 0
Number of atoms 24
SMILES C12=CC=CC=C1C=C3C(=C2)C=CC=C3
PubChem CID 8418
CAS RN 120-12-7
Other names ANTHRACENE • 120-12-7 • 48647_SUPELCO • Green Oil • AN3 • C14315 • Anthracin • NCGC00163972-01 • NSC7958 • Paranaphthalene • Tetra Olive N2G • WLN: L C666J • 331481_ALDRICH • 48567_SUPELCO • Anthrazen • CHEBI:35298 • A89200_ALDRICH • AI3-00155 • Anthracen [German] • Anthracene oil (coal tar fraction) • Anthracene, pure • Bis-alkylamino anthracene • CCRIS 767 • Coal tar pitch volatiles: anthracene • EINECS 204-371-1 • HSDB 702 • NSC 7958 • 46051_RIEDEL • c0991 • paranaphthalene, anthracin, anthraxcene, green oil, tetra olive n2g • 10580_FLUKA • 40076_SUPELCO • InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10 • Anthracene solution • 141062_SIAL • Anthracen

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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