[gmx-developers] triplet range cut-off

[chris.neale at utoronto.ca]

Quoting Mark Abraham <Mark.Abraham at anu.edu.au>:

> David van der Spoel wrote:
>> marcos wrote:
>>> Hello,
>>>
>>> We are simulating liquid-gas interfaces and we want to include the long
>>> range forces due to VDW during the course of the simulation. We   
>>> think to implement a kind of triplet range cut-off. This is to add a
>>> new (and longer) cut-off to the already existent in the twin-range
>>> method. This new cut-off will be very long and the forces will be
>>> updated very infrequently. We plan to apply this only to the VDW   
>>> interaction, whereas the
>>> electrostatics will be handled with PME.
>>>
>>> Another possibility is to use a VDW analog of the PME but update the
>>> forces very rarely.
>>>
>>>
>>> Which option do you like more, and where would be the place to start
>>> modifying the code?
>> The PME-Van der Waals would be nice to have as an option.
>
> Added to wiki project list... weirdly I had thought it was already there...

The PME-van der waals would be fantastic. However, I understood that  
it would be so slow that it is basically not worth doing. I have  
included posts here in the hopes that somebody can figure out a better  
way to do it. I believe that "Particle Mesh LJ?" would really be a  
substantial benifit for lipid bilayers or detergent micelles. Also  
probably very important for proteins in general.

see, for example:
http://www.gromacs.org/pipermail/gmx-users/2007-February/025702.html
in reply to:
http://www.gromacs.org/pipermail/gmx-users/2007-February/025700.html
in reply to:
http://www.gromacs.org/pipermail/gmx-users/2007-February/025692.html