Re: colvar: coordnum output

From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Thu May 06 2010 - 05:17:19 CDT

Hi Jerome and Giacomo,

Sorry about getting back late. Your pointers were helpful.

I noticed some strange output with NAMD2.7b1. In calculating the free
energies as a fn. of coordination number (C) between 2 atoms (lower and
upperBoundaries specified as 0.0 and 1.0, respectively), the .pmf yielded C
ranging from -0.975 to 1.525. However, this was not the case for NAMD2.7b2.
Can you confirm whether this was a bug with 2.7b1?

Thanks,
Neelanjana

On Sat, May 1, 2010 at 1:58 PM, Jérôme Hénin <jhenin_at_ifr88.cnrs-mrs.fr>wrote:

> Hey Giacomo,
>
> On 30 April 2010 16:25, Giacomo Fiorin <giacomo.fiorin_at_gmail.com> wrote:
> > Hi Neelanjana, the coordNum variable doesn't support ABF at this stage.
> The
> > code should have brought up the error, though: sorry if it didn't.
>
> Yeah, that was a small bug, I'll commit a fix. (the problem was that
> coordnum inherits from distance, including the value of
> b_inverse_gradients).
>
> J
>

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