Re: NAMD 2.7b1 distanceDir

From: Guanglei Cui (amber.mail.archive_at_gmail.com)
Date: Fri May 07 2010 - 12:02:15 CDT

Hi Giacomo,

thanks for the reply. Actually, I wasn't manipulating the vector, but
wanted to monitor it. I think I also tried 2.7b2, but got the same
error. Unfortunately, I removed the colvar definition file. The colvar
was defined by two groups of atoms, and it worked fine if the type was
changed from distancedir to distance. So, it wasn't a syntax error.

Thanks again,

Regards,
Guanglei

On Thu, May 6, 2010 at 6:22 PM, Giacomo Fiorin
<giacomo.fiorin_at_temple.edu> wrote:
> 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
>>
>
>

-- 
Guanglei Cui

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