[gmx-users] Long range Lennard Jones

[Mark Abraham]

Secondarily, one could use the same cut-off for LJ and electrostatics,
and treat their respective lattice components however you like. This
simplifies implementations for computing short-ranged interactions,
while facilitating iso-accuracy load balancing across heterogeneous
compute units.

Mark

On Wed, Aug 28, 2013 at 10:08 AM, David van der Spoel
<spoel at xray.bmc.uu.se> wrote:
> On 2013-08-28 09:31, rajat desikan wrote:
>>
>> Hi,
>> What is LJ PME? I googled it and got this publication?
>> http://pubs.acs.org/doi/abs/10.1021/ct400146w
>>
>> So, LJ will not be cut off at some r, but you will have a real+fourier
>> part
>> similar to electrostatics. Is that LJ PME? What are the advantages?
>>
> http://pubs.acs.org/doi/abs/10.1021/ct400140n
>
>>
>> On Wed, Aug 28, 2013 at 12:36 PM, Mark Abraham
>> <mark.j.abraham at gmail.com>wrote:
>>
>>> Lennard-Jones PME is planned for 5.0
>>>
>>> Mark
>>> On Aug 28, 2013 8:36 AM, "Gianluca Interlandi"
>>> <gianluca at u.washington.edu>
>>> wrote:
>>>
>>>> Hi!
>>>>
>>>> Just wondering whether gromacs has (or plans to implement) a correction
>>>> for the loss of long range LJ interactons? Something similar to
>>>> LJcorrection in NAMD or IPS in CHARMM.
>>>>
>>>> Thanks!
>>>>
>>>>       Gianluca
>>>>
>>>> ------------------------------**-----------------------
>>>> Gianluca Interlandi, PhD gianluca at u.washington.edu
>>>>                      +1 (206) 685 4435
>>>>                      http://artemide.bioeng.**washington.edu/<
>>>
>>> http://artemide.bioeng.washington.edu/>
>>>>
>>>>
>>>> Research Scientist at the Department of Bioengineering
>>>> at the University of Washington, Seattle WA U.S.A.
>>>>                      http://healthynaturalbaby.org
>>>> ------------------------------**-----------------------
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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.
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