From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Apr 17 2017 - 15:22:36 CDT
Hi,
If your ABF simulation was restarted from its previous state each time, all
the information is in the *last* .grad file.
Best,
Jerome
On 17 April 2017 at 12:54, sunyeping <sunyeping_at_aliyun.com> wrote:
> Dear all,
>
> I wish to calculate the free energy surface determined by two reaction
> coordinates in ABF simulations. According to the User's Guide, it can be
> calculated by the abf_integrate program:
>
> integrate <gradient_file>
>
> My question is whether the "gradient_file" should be the ".hist.grad" file or the ".grad"?
>
> Besides, my simulation was interrupted several times and the whole simulation is composed of five successive parts. So there are five
>
> ".hist.grad" files and five the ".grad" files. So how should I use these files to calculate the free energy surface of the whole simulation?
>
> Best regards.
>
> Yeping Sun
>
>
>
>
>
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