+0100
From: Tsjerk Wassenaar tsje...@gmail.com
Subject: Re: [gmx-users] Constraints Restraints
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID:
8ff89815091245u63c6aa65sa839f24634352...@mail.gmail.com
Content-Type: text/plain; charset=ISO-8859-1
Hi Darrell
.
Darrell
Date: Thu, 12 Nov 2009 14:16:06 +0100
From: Ran Friedman r.fried...@bioc.uzh.ch
Subject: Re: [gmx-users] Constraints Restraints
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 4afc0a96@bioc.uzh.ch
Content-Type: text/plain; charset=ISO-8859-1
Erik Marklund wrote
Darrell Koskinen wrote:
Thanks for the additional comments.
So given that, in my system, I have H atoms attached to C atoms on the
perimeter of a finite graphene sheet that is placed above multiple
infinite layers of graphene (graphite), would it be more appropriate to
use: (i) a classical
Hi,
I just have a quick question on contraints and restraints. My
understanding is that constraints fix the position of an atom in
space and restraints restrain the deviation of the atom's position
from its equilibrium point. Is that correct? If so, then I am a little
confused by the purpose of
darre...@ece.ubc.ca wrote:
Hi,
I just have a quick question on contraints and restraints. My
understanding is that constraints fix the position of an atom in
space and restraints restrain the deviation of the atom's position
from its equilibrium point. Is that correct? If so, then I am a
Hi Darrell,
Constraints and restraints also apply to relative positions. A bond
constraint fixes the bond to a certain distance. constraints =
all-bonds means that all bonds are to be converted to constraints,
rather than have them flexible, e.g. harmonic. Harmonic bonds are
actually more like
Date: Wed, 11 Nov 2009 21:45:44 +0100
From: Tsjerk Wassenaar tsje...@gmail.com
Subject: Re: [gmx-users] Constraints Restraints
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID:
8ff89815091245u63c6aa65sa839f24634352...@mail.gmail.com
Content-Type: text/plain; charset
in GROMACS manual).
Mark
Date: Wed, 11 Nov 2009 21:45:44 +0100
From: Tsjerk Wassenaar tsje...@gmail.com
Subject: Re: [gmx-users] Constraints Restraints
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID:
8ff89815091245u63c6aa65sa839f24634352...@mail.gmail.com
Content
8 matches
Mail list logo