[gmx-users] GROMOS [BMIM][PF6] and [BMIM][NO3] Ionic liquid force field

Nuno Micaelo micaelo at itqb.unl.pt
Mon Nov 3 12:20:07 CET 2008

Dear Naimah Haron Naimah
If you are interested in Ionic Liquid force fields, see the paper:
Title: Parametrization of 1-butyl-3-methylimidazolium
hexafluorophosphate/nitrate ionic liquid for the GROMOS force field
Author(s): Micaelo, NM; Baptista, AM; Soares, CM
Source: JOURNAL OF PHYSICAL CHEMISTRY B   Volume: 110   Issue: 29
Pages: 14444-14451   Published: JUL 27 2006
and for the recent study of proteins in Ionic Liquids, see:

Title: Protein structure and dynamics in ionic liquids. Insights from
molecular dynamics simulation studies
Author(s): Micaelo, NM; Soares, CM
Source: JOURNAL OF PHYSICAL CHEMISTRY B   Volume: 112   Issue: 9
Pages: 2566-2572   Published: 2008

I will put these parameters in the User Contribution area in gromacs
website, in the mean time you can e-mail

Nuno Micaêlo, PhD
nmicaelo at gmail.com

Molecular Modelling Group
ESSUA - Universidade de Aveiro
Campus Universitário de Santiago
3810-193, Aveiro

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