Re: query about wrapped coordinates: Problem SOLVED

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Wed May 09 2007 - 13:46:02 CDT

On Wednesday 09 May 2007 13:28, Gianluca Interlandi wrote:
> Wouldn't it be a good idea to have DCDunitcell on per default in the NAMD
> code?

I think it is on by default, at least in NAMD 2.6.

> A small correction: the unwrap script was written by somebody else
> (Jerome). I only forwarded it. (Just to get the credits right :))
>
> The unwrap script can be found here:
>
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/att-4720/DOC_unwra
>p.html

To other VMD users who do not read VMD-list: unwrap has now been integrated
with other useful tools into the pbctools plugin:
http://www.ks.uiuc.edu/Research/vmd/plugins/pbctools/

Jan is the original author of the pbctools/pbcwrap scripts; Olaf and Cameron
have done a lot of work extending and adapting various parts of the plugin to
make it practical and consistent. I recommend the plugin over my original
script. Also, since it is still young in its plugin form, feedback is of
course welcome.

Jerome

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