[gmx-developers] triplet range cut-off

marcos arloa at mail.fcq.unc.edu.ar
Thu Sep 6 15:20:42 CEST 2007


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?

Thanks in advance
                  Marcos Villarreal.

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