tcf forces and ccordinate wrapping

From: Arturas (in_ubique_at_yahoo.com)
Date: Tue Apr 09 2013 - 13:23:21 CDT

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Hi,

I need help on tclFoce or tclBC usage.

I want apply force on atoms (best, on COM of their group) with force normal { 0 0 1}, only within {Z_min < z < Z_max} - kind of a pump and non-eq. MD. Using tclForce, I have increasing coordinates - not wrapped, which breaks down my Z-based atom tagging. If I use tclBS implementation, it is much slower than tclForces (large system) and have 'weird' wrapping, where z coordinates of tagged atoms are different from the input coordinates (e.g. -30 instead of 30; serial IDs are correct).

Could anyone hint or suggest how to effectively use tclForce with atom wrapping, or tclBC with 'right' wrapping?

Best
Art

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