Re: abf_integrate

From: Giacomo Fiorin (
Date: Tue Jun 11 2013 - 15:03:29 CDT

Hi Kasra.

1. Yes.
2. The order doesn't matter, all counts and all accumulated forces will be
summed together in each bin.


On Tue, Jun 11, 2013 at 3:54 PM, Kasra Fattah <>wrote:

> Hi all,
> For a 2d ABF simulation I've decomposed the domain into a number of
> blocks, solving abf in each of them, so I'll get multiple .count and .grad
> files. Now:
> 1. I need to merge the .count and .grad files to create a single .count
> and .grad file in order to integrate it and obtain the pmf landscape, am I
> right?
> 2. If I have to merge the abf output files, does that matter for
> "abf_integrate" in what order the files have been merged or as long as
> merging order of .count files and .grad files are consistent it's fine?
> I appreciate your help in advance.
> Cheers,
> Kasra.

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