Regarding Iterative Boltzmann inversion error

[Sanjeet Singh]

Hi Christoph,

I have obtained my bonded potential using Boltzmann inversion by applying the csg_botzmann command. Now, I want to get my non-bonded potential using Iterative Boltzmann inversion  by applying the following command:

csg_inverse --options settings.xml

But, I am getting the following error in my inverse.log file:

Error:

Only 2 points are valid after Boltzmann inversion from file 'A-B.dist.tgt', please check if your distribution is a valid dist.

At first, I thought that this error might be due to the short simulation run. Therefore, I extended my run, and now I have a 15ns trajectory and out of this the last 10 ns are used for the sampling purpose.

Can you please suggest some ways to correct this error?

Thank you.

Sanjeet Kumar Singh

[Christoph Junghans]

I think the <min> for the interaction is too low and hence VOTCA is
picking up some noise at the beginning of the distribution.
Alternatively, you can look into A-B.dist.tgt and look at the points
marked with "I" (as in in-range) and then make sure your distribution
begins with more than 2 points with "i".

Christoph

>
> Thank you.
>
> Sanjeet Kumar Singh
>
>

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Christoph Junghans
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