you could miss LJ and/or Coulomb repulsion at near overlap.
But since I fixed this issue in the previous commit, this lower bound check can
go out.
I removed it for 4.5.2.
Berk
From: g...@hotmail.com
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] Overflow problem with test-particle insertion
D
could
be removed.
Berk
Date: Thu, 9 Sep 2010 22:52:28 +0200
From: j...@um.es
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Overflow problem with test-particle insertion
Hello.
Probably that will not be related with the original problem but that's
something that came
ts in a float and should not cause problems.
> > So we should make sure we understand what's going on here.
> > Could you file a bugzilla with the files to reproduce this and which
> > insertion
> > is the problematic one?
> >
> > I so two possible so
version 4.5.1 and test that out. If this would be
feasible, then what specific lines should I modify?
-Kevin
> Date: Thu, 9 Sep 2010 17:19:36 +0200
> From: Berk Hess
> Subject: RE: [gmx-users] Overflow problem with test-particle insertion
> To: Discussion list for GROMACS users
, then what
specific lines should I modify?
-Kevin
Date: Thu, 9 Sep 2010 17:19:36 +0200
> From: Berk Hess
> Subject: RE: [gmx-users] Overflow problem with test-particle insertion
> To: Discussion list for GROMACS users
> Message-ID:
> Content-Type: text/plain; charset="iso-885
what
specific lines should I modify?
-Kevin
Date: Thu, 9 Sep 2010 17:19:36 +0200
From: Berk Hess
Subject: RE: [gmx-users] Overflow problem with test-particle insertion
To: Discussion list for GROMACS users
Message-ID:
Content-Type: text/plain; charset="iso-8859-1"
Hi,
I re
PI with
extreme atomic overlap.
Berk
From: g...@hotmail.com
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] Overflow problem with test-particle insertion
Date: Thu, 9 Sep 2010 09:39:42 +0200
Hi,
This is an interesting issue.
The chance is quite small that this happens, but maybe not neglig
ic overlap.
Berk
From: g...@hotmail.com
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] Overflow problem with test-particle insertion
Date: Thu, 9 Sep 2010 09:39:42 +0200
Hi,
This is an interesting issue.
The chance is quite small that this happens, but maybe not negligible.
In single pre
users] Overflow problem with test-particle insertion
Hello Gromacs users,
I sent a message to the list in June describing what appeared to be a float
overflow issue with the energy calculation for test-particle insertions:
http://lists.gromacs.org/pipermail/gmx-users/2010-June/052213.html.
I have rec
Hello Gromacs users,
I sent a message to the list in June describing what appeared to be a float
overflow issue with the energy calculation for test-particle insertions:
http://lists.gromacs.org/pipermail/gmx-users/2010-June/052213.html.
I have recently tried the test-particle insertion mode in G
Hello Gromacs users,
I've been doing some simple NVT simulations of Lennard-Jones particles using
the built-in 12-6 potential and a tabulated version (vdwtype=user) of this
same potential. Both give practically identical results for the density and
pressure, but differ in the chemical potential co
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