Package name: 3,4-Dichlorophenol

Package ID: 224
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:00
Modified at 2016-09-03 23:04:00


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 23:04:01 | Modified at 2016-09-03 23:04:01 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_032_3.itp db67bea496a54cb592b8282e70c1f8c85f25f403
Structure SAMPL4_032_3.pdb 6cc85ae02bdab6253f61eb07e1e22640ce7f6de0

Compound details

Ligand code UNL
Molecule identifier 05BEBB4BA5D7ED52
Displayed name 3,4-Dichlorophenol
Canonical IUPAC name 3,4-bis(chloranyl)phenol
Formula C6H4Cl2O
Molecular weight 163.00
Charge 0
Number of atoms 13
PubChem CID 7258
CAS RN 95-77-2
Other names 3,4-Dichlorophenol • 95-77-2 • NSC 60648 • C14462 • 4,5-Dichlorophenol • NSC60648 • Phenol, 3,4-dichloro- • InChI=1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9 • 442375_SUPELCO • 36793_RIEDEL • NCGC00091625-01 • D70406_ALDRICH • ZINC00388513 • 4-06-00-00952 (Beilstein Handbook Reference) • BRN 1907693 • CCRIS 5904 • EINECS 202-450-5 • HSDB 4247


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