[gmx-users] Re: Removing molecules from .trr and .gro

[Erik Lindahl]

Dallas Warren wrote:

> Thank you to Xavier, found out how to edit the .gro files.  All you 
> need to do is use editconf and an index file of the system.  Very 
> simple and now I understand more how the index files are untilised etc.
>
> editconf -f conf.gro -n index.ndx -o conf_nowat.gro
>
> Works a treat now :-)
>
> Note to who ever administrates this emailing list, can you possibly 
> set the Reply-To field to gmx-users at gromacs.org?  If you hit reply the 
> To field is set to the person that sent it, not the emailing list.

Hi Dallas,

That might actually be a good idea.

Most mailing lists are configured so that you have to hit 'reply-to-all' 
to include the mailing list (so that people don't send the message to 
the entire list unless they really want to), but in this case it's quite 
useful to archive the answers (I've replied to the sender only a couple 
of times myself...). Unless there are any complaints I'll change it 
tomorrow.

Cheers,

Erik