[gmx-developers] Fast Multipole
tdewolf at uvic.ca
Mon Feb 16 23:53:41 CET 2015
I've used that code, and had modified it to accept different parameters.
These varied a bit from what the ice cube melting paper needed, but I was
worried about the comment about "problems with the virial" and the solution
proposed in sim_util. After my initial attempt and problems with the
protein apparently blasting apart and quickly trigging some kind of LINCS
abort, I put it to the side for a bit. I just didn't quite get how this
solution was to be implemented...how to "implement a self-consistent
electric field into PME."
From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se
[mailto:gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] On Behalf Of
David van der Spoel
Sent: Monday, February 16, 2015 12:37 PM
To: gmx-developers at gromacs.org
Subject: Re: [gmx-developers] Fast Multipole
On 2015-02-16 20:17, Timothy DeWolf wrote:
> I am not, but I had asked a while back about implementing proper
> external (e.g. optical) electromagnetic field support in GORMACS.
> Carsten, do you think that this fast multipole method you're working on
would fit this?
Electric fields have been in there since 2008, but I've only documented it
last week :). See https://gerrit.gromacs.org/#/c/4458/
> -----Original Message-----
> From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se
> [mailto:gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] On
> Behalf Of Carsten Kutzner
> Sent: Monday, February 16, 2015 11:07 AM
> To: gmx-developers at gromacs.org
> Subject: Re: [gmx-developers] Fast Multipole
> On 16 Feb 2015, at 20:04, Erik Marklund <erik.marklund at chem.ox.ac.uk>
>> Dear developers,
>> Is there anyone actively working on implementing the fast multipole
> Yes, we are working on it together with people from research center
> Best regards,
>> Kind regards,
>> Erik Marklund, PhD
>> Postdoctoral Research Fellow, Fulford JRF
>> Department of Chemistry
>> Physical & Theoretical Chemistry Laboratory University of Oxford
>> South Parks Road Oxford
>> OX1 3QZ
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> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry Theoretical and
> Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel.
> +49-551-2012313, Fax: +49-551-2012302
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David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec.
Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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