[gmx-users] all-bonds

[Enemark Soeren]

 Thank you so much for your input, Mark!

 For some reason I was so focused on turning the constraints off for a
group that I couldn't see that I can just imitate the way grompp works
and turn on the constraints for the rest of the system. Aiaaah!

-Soren

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Wednesday, September 23, 2009 3:51 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] all-bonds

Enemark Soeren wrote:
> Dear GMX-users,
> 
> Is it possible to exclude a group of atoms or molecules from having 
> their bonds converted to constraints when using the all-bonds
mdp-option?

Not automatically, but you can edit the topology manually to specify [ 
constraints ] instead of [ bonds ] for those bonds you wish to be 
constraints. See chapter 5 for detail.

Mark
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