Re: NAMD 2.7b1 distanceDir

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Thu May 06 2010 - 17:22:40 CDT

Hi Guanglei, the error is raised because the value of the colvar is copied
from one place to the other. The plural refers to the values, not the
colvar.

Depending on what you're trying to do, some things may or may not be
supported, because distanceDir is not a scalar number, it's a 3-dimensional
vector with norm 1. What you can do is to apply harmonic constraints,
optionally moving, and perform metadynamics, although there is no function
yet to automatically project the results onto a grid for visualization
purposes.

If you find that the error message occurs no matter what you do, it should
be because of a bug that was fixed in NAMD 2.7b2.

Bests
Giacomo

---- ----
Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science
    Temple University
    1900 N 12 th Street, Philadelphia, PA 19122
mail: giacomo.fiorin_at_gmail.com
---- ----

On Thu, May 6, 2010 at 2:03 PM, Guanglei Cui
<amber.mail.archive_at_gmail.com>wrote:

> Hi there,
>
> I'm playing with the colvar type distanceDir in namd 2.7b1, but I got
> an error of the following:
>
> colvars: x1 type=3, x2 type=1
> colvars: Performing an operation between two colvar values with
> different types ...
>
> I'm a little puzzled as there is only colvar defined in the input. Has
> anyone noticed this?
>
> Thanks in advance,
>
> --
> Guanglei Cui
>
>

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