**From:** Jérôme Hénin (*jerome.henin_at_ibpc.fr*)

**Date:** Mon Apr 17 2017 - 15:22:36 CDT

**Next message:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Previous message:**Giacomo Fiorin: "Re: how to have large coordinate values in the "coordinates PDB" file"**In reply to:**sunyeping: "How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Next in thread:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Maybe reply:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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,
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*>
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*> I wish to calculate the free energy surface determined by two reaction
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*> coordinates in ABF simulations. According to the User's Guide, it can be
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*> calculated by the abf_integrate program:
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*>
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*> integrate <gradient_file>
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*>
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*> My question is whether the "gradient_file" should be the ".hist.grad" file or the ".grad"?
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*>
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*> Besides, my simulation was interrupted several times and the whole simulation is composed of five successive parts. So there are five
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*>
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*> ".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?
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*>
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*> Best regards.
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*>
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*> Yeping Sun
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*>
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*>
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*>
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*>
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*>
*

**Next message:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Previous message:**Giacomo Fiorin: "Re: how to have large coordinate values in the "coordinates PDB" file"**In reply to:**sunyeping: "How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Next in thread:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Maybe reply:**sunyeping: "Re: How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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