Dear David,
Thanks for your reply. May I ask what is the meaning of the formatted trajectory file, do you mean I have to get the atomic forces after using the cpptraj to convert the mdfrc file to trajectory file ?
May you provide me some more hints to have the atomic forces ? Besides, I have tried to the following to get the atomic forces, but resulting an error message mentioning "no coordinates present in the trajectory "mdfrc"".
Thanks a lot.
Thanks,
Kelvin
> -----原始郵件-----
> 發件人: "David A Case" <david.case.rutgers.edu>
> 發送時間: 2023-06-24 19:55:34 (星期六)
> 收件人: "簡羲煥" <xh.jian.siat.ac.cn>, "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主題: Re: [AMBER] Issue about atomic forces acting on each atom
>
> On Fri, Jun 23, 2023, 簡羲煥 via AMBER wrote:
>
> >Also, I have also tried to set ntwf = 500 intended to obtain the mdfrc
> >file with using ioutfm = 0 to get the ACSII format (as shown below), but
> >I have difficulty in finding what is the meaning of the corresponding
> >column. Could you please also give me some instructions ?
>
> It's the same format as a formatted trajectory file, except that the x,y,z
> components of each atom's force replace the x,y,z components of each atom's
> position.
>
> ...hope this helps...dac
</amber.ambermd.org></xh.jian.siat.ac.cn></david.case.rutgers.edu>
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Received on Tue Jun 27 2023 - 05:00:02 PDT
