[gmx-developers] triplet range cut-off

Mark Abraham Mark.Abraham at anu.edu.au
Fri Sep 7 03:37:27 CEST 2007

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...


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