[gmx-users] Are you know the way for converting dl_poly input files to Gromacs inputs

[Florian Dommert]

Hello,

 at first I want to warn you the Lopes Force field for Ionic Liquids has some real defficiencies, especially in terms of reproducing correct dynamics. Now it depends on the counterion you want to use. For Ntf2 the is a force field from the Group of Ralf Ludwig, that give correct dynamics, statics and enthalpies of vaporization (DOI: 10.1002/cphc.200700552). Perhaps it is worth to try this force field.

Cheers,

Flo

On 23.02.2010, at 06:09, Mohammad Hossein Kowsari wrote:

> Dear Gromacs users,
>  
> I simulated several imidazolium-based ionic liquids by DL_POLY code which has three input files: CONFIG, CONTROL, and FIELD. 
> the force field parameter (FIELD) used from the Canongia Lopes force fields, e.g., (OPLS_AA / AMBER based):(JPC B, 2004, Vol. 108, 2038).
>  
> now, I like continuous my work on these ionic systems by GROMACS. have you proper/simple way for converting DL_POLY input files to GROMACS inputs, especially for inserting of Lopes force field parameters to the topology/*.itp file of GROMACS.
> thanks for your help in advance
> Best Reagrds,
>  
> MHKowsari
> Isfahan University of Technology
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--
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658 

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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