From: Josh Vermaas (joshua.vermaas_at_gmail.com)
Date: Wed Mar 18 2020 - 09:47:07 CDT
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
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,
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:13 CST