for GROMACS users
Subject: Re: [gmx-users] Difference between the electrostatic
treatments PME/Cut-offs and Reaction Field
Things should be identical - any quantity computed from a zero charge
has
to be zero :-).
Mark
On Thu, May 30, 2013 at 1:26 PM, Dr. Vitaly Chaban
vvcha...@gmail.comwrote
.
-Original Message-
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-
boun...@gromacs.org] On Behalf Of Mark Abraham
Sent: Thursday, 30 May 2013 9:32 PM
To: Vitaly Chaban; Discussion list for GROMACS users
Subject: Re: [gmx-users] Difference between the electrostatic
treatments PME/Cut
No charges = no problem. You can trivially test this yourself with mdrun
-rerun ;-) Manual 4.1.4 talks about what RF is doing.
Mark
On Thu, May 30, 2013 at 6:38 AM, Dallas Warren dallas.war...@monash.eduwrote:
In a system that has no charges, should we observe a difference between
Hmmm...
And what does the observed difference look like, numerically?
On Thu, May 30, 2013 at 10:14 AM, Mark Abraham mark.j.abra...@gmail.comwrote:
No charges = no problem. You can trivially test this yourself with mdrun
-rerun ;-) Manual 4.1.4 talks about what RF is doing.
Mark
On
Things should be identical - any quantity computed from a zero charge has
to be zero :-).
Mark
On Thu, May 30, 2013 at 1:26 PM, Dr. Vitaly Chaban vvcha...@gmail.comwrote:
Hmmm...
And what does the observed difference look like, numerically?
On Thu, May 30, 2013 at 10:14 AM, Mark
the electrostatic treatments
PME/Cut-offs and Reaction Field
Things should be identical - any quantity computed from a zero charge has
to be zero :-).
Mark
On Thu, May 30, 2013 at 1:26 PM, Dr. Vitaly Chaban vvcha...@gmail.comwrote:
Hmmm...
And what does the observed difference look like
In a system that has no charges, should we observe a difference between
simulations using PME/Cut-offs or Reaction Field?
From my understanding there should not be, since there are no charges which
treatment you use shouldn't' make a difference.
However, it does and I am trying to work out
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