Package name: methylperoxymethane

Package ID: 2815
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:37
Modified at 2016-09-03 23:10:37

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 23:10:37 | Modified at 2016-09-03 23:10:37 | [download zip]
Type Description Hash (SHA1)
Topology O2Me2_2.itp e8e926b317d9f25f31823b161e4d35693bdde75a
Topology O2Me2_2.top 61daed9771ee0a2780fc1ae43f921fc696dcb110
Structure O2Me2_2.pdb 8eaec42715fb8fc393306bb0525dee0e07f26b5a

Compound details
Ligand code UNL
Molecule identifier 8C33221CE3D01BB2
Displayed name methylperoxymethane
Canonical IUPAC name methylperoxymethane
Formula C2H6O2
Molecular weight 62.07
Charge 0
Number of atoms 10
SMILES COOC
PubChem CID 136492
CAS RN 690-02-8
Other names methylperoxymethane • methyldioxymethane • 690-02-8 • dimethyl peroxide • Peroxide, dimethyl • (methylperoxy)methane • Methyl peroxide • CHEBI:35928

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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