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[lammps-users] fix rigid/npt with triclinic
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[lammps-users] fix rigid/npt with triclinic

From: Wes Barnett <w.barnett@...668...>
Date: Thu, 24 Aug 2017 15:15:11 -0400

fix rigid/npt has not yet been implemented to work with triclinic boxes in LAMMPS. I'm interested if any users or devs have any kind of implementation of this feature in their own code.

I've got a system of 32 nanoparticles functionalized with polymer grafts. The NP's are each a collection of points where the center interacts with the system using lj/expand and the grafts are tethered to non-interacting points on the surface. The surface points and center of each nanoparticle compose a rigid body.

I'm interested in allowing the nanoparticles to pack efficiently in the periodic box. If isotropic pressure coupling is used, their movement is restricted. When I use anisotropic pressure coupling I can already see some changes in packing. We're thinking it would be worthwhile to explore using a triclinic box if there is an implementation available using fit rigid/npt.


James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group
Columbia University