Hello JinRui,
2D (xy plane) and 3D periodic boundary conditions can be efficiently employed to provide for longitudinal direction of a cylinder geometry. In the 2 D case you could use x or y directed cylinder (imcon 6 - rectangular parallelepiped box with flexible z dimension). In the 3D case you could also pick z direction if you which. In all cases you must ensure that the infinite cylinder does not interact with itself (imcon 2 - rectangular parallelepiped box). If you have only short-ranged interactions then you need to have the bounding box boundaries in transversal direction to cylinder's axis extend an rcut/2 from its surface. If you have long-ranged interactions then your distance will have to be Max(10 Angstrom,rcut/2), so youy have about 20A difference between the surfaces of two neighbouring images of the cylinder.
Regards,
Ilian
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From: DL_POLY Mailing List <[log in to unmask]> on behalf of ÕŽðÈð <[log in to unmask]>
Sent: 29 December 2018 16:07:17
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Subject: about periodic boundary conditions
Dear all,
Can I use DL_POLY to apply periodic boundary conditions in the longitudinal direction, since I have a system which has a cylindrical geometry. Or do I need to modify the source file and recompile it?
JinRui
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