Re: acetylene

From: Josh Vermaas (joshua.vermaas_at_gmail.com)
Date: Wed Mar 18 2020 - 09:47:07 CDT

Hi Mikhail,

The general force field (CGenFF) should have reasonable parameters to start
with. I'd start with uploading your molecule to
https://cgenff.umaryland.edu/, and seeing what sort of results come back.
This is what I'd do for any small organic molecule, at least as a starting
point.

-Josh

On Wed, Mar 18, 2020 at 8:17 AM Mikhail Suyetin <msuyetin_at_gmail.com> wrote:

> Dear All,
>
> Hope you are doing great.
>
> I would like to ask you are any parameters available (CHARMM Force Field)
> for acetylene simulation?
>
> Kind Regards,
> Mikhail
>

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