[gmx-users] Re: Re: ionic liquids

[Vitaly Chaban]

It is not clear what is wrong with your system without checking the things
throroughly.

Therefore,
1) double-chack your topology.
2) submit longer MD simulation.
3) double-check the temperature which is requested in the MDP file.



-- 
Dr. Vitaly V. Chaban, Department of Chemistry
University of Rochester, Rochester, New York 14627-0216





On Tue, May 3, 2011 at 2:00 AM, Prema Awati <prema.a at iiserpune.ac.in> wrote:

> Sir,
>
>       Thanks for your response !!
>
>       The LJ parameters are defined in forcefield database so it need not
> require to be mentioned in topology,I followed gromacs manual.But If its
> working by adding then please guide me regarding LJ parameters. I used OPLS
> forcefield to create raw topology and then edited referring Tsuzuki"s.
>
> Tsuzuki et.al used basically Lopes et.al forcefield which was
> refined(partial charges,nonbonding parameters ) to reproduce experimental
> density.
>
> I obtained 1.0045 g/cm3 density which is poor to do final production run in
> order to study diffusive dynamics of ionic liquids, so I am looking to get
> exact density that of Tsuzuki.
>
>   Thanks.
>
>
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