Re: CZAR Estimator: grad file

From: yjcoshc (yjcoshc_at_gmail.com)
Date: Tue Apr 24 2018 - 04:07:20 CDT

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Hi Philippe,

The .zgrad only calculates the z-average spring force, the right term of
the CZAR equation in the colvars manual (page 52, eq 22), which is
k(⟨λ⟩-z)k(\langle{\lambda}\rangle-z).

The .czar.grad uses the whole equation, including the left term that has
ρ˜(z)\tilde\rho(z)

In practical, .zgrad files are mainly used in merging stratified
windows. .czar.grad files are used as the input of numerical integration
(abf_integrate).

For more you can read the description of the writeCZARwindowFile option
in the colvars manual.

Thanks,
Haochuan Chen

在 2018年04月24日 16:38, philippe Bourly 写道:
>
> Hello!
>
> I have a question about the CZAR estimator. What is the difference
> between the two grad file: /output/.zgrad and /output/.czar.grad?
>
> Which one should I use?
>
> Best regards,
>
> Philippe
>

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