Hi David,
Thanks for the information, from which I know better about how it works in AMBER.
Best regards,
Mingjun
> -----原始邮件-----
> 发件人: "David A Case" <david.case.rutgers.edu>
> 发送时间: 2020-03-15 21:03:55 (星期日)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] Lone Pairs in AMBER FF
>
> On Sun, Mar 15, 2020, 杨明俊 wrote:
> >
> > No I don't use the existing force fields with EP. I just add EP based
> > on GAFF parameters to examine the halogen bond effect in hydration
> > free energy calculation. In this way, how can I prepare the input
> > files correctly?
>
> Amber only supports certain types of extra points, and this is not
> well-documented, as far as I know. You will need to study the
> define_frames() routine in extra_pts.F90 (in the sander code) to see
> what is possible. It would be helpful to know where the extra points
> you are in mind are located: are the "sigma" points, along the C-Br
> bond?
>
> Pinging Dave Cerutti here, as he may have more up-to-date information.
> This general area is one that we are working on, but the new efforts
> have not yet been released.
>
> ....dac
>
>
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Received on Thu Mar 19 2020 - 04:00:03 PDT
