[gmx-users] Problems with the force field

[jvissoto at fisica.ufpr.br]

Dear Terry

I have looked in several places and could not find any author who has
explained this procedure to force fields in conjugated polymers.
Currently, I simulate with the OPLS force field (for alkenes / alkanes)
but I do not know if this application is correct for polyacetylene.

Thanks for all

Best regards

Jeniffer


_______________________________________________-
> Hi, Jeniffer,
>
> I've never simulated polyacetylene. But the common approach starts with
> literature research. See what force field others used.
>
> Terry
>
> On Fri, Sep 12, 2014 at 9:11 AM, <jvissoto at fisica.ufpr.br> wrote:
>
>> Hello,
>>
>> My name is Jeniffer and i'm having some trouble to find the correct
>> force
>> field to put in my MD simulation using GROMACS. I'm working with a
>> molecule of polyacetylene "trans" in vacuum and i would appreciate if
>> you
>> could indicate me the correct force field for this molecule.
>>
>> Thanks for all
>>
>> Best regards
>>
>> Jeniffer
>>
>>
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