Package name: 1,4-dichloro-2-phenylbenzene

Package ID: 46
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:51
Modified at 2016-09-03 23:02:51


The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645).

Chemical structure

General view

Detailed view


Authors: Beckstein O, Iorga BI
Title: Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2012 May
Volume: 26
Pages: 635-45
DOI: 10.1007/s10822-011-9527-9
Pubmed ID:   22187140

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 23:02:51 | Modified at 2016-09-03 23:02:51 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-313.itp 32d7e86021cfb014b56596183ebafb9ce5231c81
Structure xfer3-313.pdb 6b7bf5f9fe2c465fc9e8849a961da5b65ac7cfbc

Compound details

Ligand code UNL
Molecule identifier 4729AD0A386E836A
Displayed name 1,4-dichloro-2-phenylbenzene
Canonical IUPAC name 1,4-bis(chloranyl)-2-phenyl-benzene
Formula C12H8Cl2
Molecular weight 223.10
Charge 0
Number of atoms 22
PubChem CID 36980
CAS RN 34883-39-1
Other names 1,4-dichloro-2-phenylbenzene • 1,4-dichloro-2-phenyl-benzene • 34883-39-1 • C14354 • CHEBI:34246 • 1,1prime-Biphenyl, 2,5-dichloro- • 2,5-DICHLOROBIPHENYL • 2,5-Dichloro-1,1prime-biphenyl • 3,6-Dichlorobiphenyl


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