David Mobley wrote:
> If I remember correctly, basically what the Anwar paper tries to
> achieve is separately smoothing the two. You could probably accomplish
> the same thing by allowing separate sc-alpha and sc-power for Coulomb
> and LJ interactions so they can be tuned separately.
I would s
e meantime I can fix errors in the existing one or clarify.
David
Greetings,
Jeroen
> Date: Fri, 13 Apr 2007 09:18:21 -0700
> From: "David Mobley" <[EMAIL PROTECTED]>
> Subject: Re: [gmx-users] soft-core potential in combination with PME
> (sorry, agai
energy
tutorial, or do you consider that project finished? I used it as a
starting point for my simulations and may have some interesting
remarks and/or suggestions.
Greetings,
Jeroen
> Date: Fri, 13 Apr 2007 09:18:21 -0700
> From: "David Mobley" <[EMAIL PROTECTED]>
From: "David Mobley" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[EMAIL PROTECTED]>
To: "Discussion list for GROMACS users" <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] soft-core potential in combination with PME
(sorry,again)
Date:
t works much
better.
David
Berk.
>From: "Jeroen van Bemmelen" <[EMAIL PROTECTED]>
>Reply-To: Discussion list for GROMACS users <[EMAIL PROTECTED]>
>To: [EMAIL PROTECTED]
>Subject: RE: [gmx-users] soft-core potential in combination with PME
>(sorry,again)
>Dat
Thanks a lot, Berk. This is exactly the answer I was hoping for,
meaning it's clear for me now.
Jeroen
> Date: Thu, 12 Apr 2007 13:42:42 +0200
> From: "Berk Hess" <[EMAIL PROTECTED]>
> Subject: RE: [gmx-users] soft-core potential in combination with PME
>
IL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[EMAIL PROTECTED]>
To: [EMAIL PROTECTED]
Subject: RE: [gmx-users] soft-core potential in combination with PME
(sorry,again)
Date: Thu, 12 Apr 2007 12:38:56 +0200
Hi Berk (and others),
Thanks a lot for your quick answer. And sor
Hi Berk (and others),
Thanks a lot for your quick answer. And sorry to bother you again
with this long email, but I still feel I'm missing something really
essential here.
I agree that in essence the convergence and the singularity are two
different problems. And if I understand you correctly,
Soft-core interactions are fully supported with PME.
Both mails you quote do not state otherwise.
The second mail refers to convergence issues when
switching off LJ as well as electrostatics interactions.
This problem will (probably) always be present, and has
nothing to do with the singularities
9 matches
Mail list logo
