Package name: 9,10-Dihydroanthracene

Package ID: 185
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:46
Modified at 2016-09-03 23:03:46


The topology was generated using MOL2FF, with user-defined charges. These charges were obtained using the protocol P3 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276): geometry optimization and CHelpG charges calculation using Gaussian03 ( at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (

Chemical structure

General view

Detailed view


Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853

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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:03:46 | Modified at 2016-09-03 23:03:46 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_019_3.itp 475ac1eeae320e0cf948b72a7774cae7f539d638
Structure SAMPL4_019_3.pdb 7352894f84ae1bb43a2ed861d08cacdb4f88e7b2

Compound details

Ligand code UNL
Molecule identifier C518DC083D261AF4
Displayed name 9,10-Dihydroanthracene
Canonical IUPAC name 9,10-dihydroanthracene
Formula C14H12
Molecular weight 180.25
Charge 0
Number of atoms 26
PubChem CID 11940
CAS RN 613-31-0
Other names 9,10-Dihydroanthracene • 613-31-0 • Anthracene, 9,10-dihydro- • Anthracene, dihydro- • AI3-09026 • EINECS 210-336-1 • NSC 30805 • ST5406258 • NSC30805 • 37881_RIEDEL • 126179_ALDRICH • InChI=1/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (