getbond (Tcl forces) / PBC

From: Arturas Ziemys (ziemys_at_chbmeng.ohio-state.edu)
Date: Thu Nov 30 2006 - 10:12:32 CST

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Hi,

I need some comments on "getbond" in TCL Forces.

I apply repulsive force from some point on same water molecules in my water bath. I check the distance between the initial position and the present.

Strange: after I apply "getbond" to check distance, I get distances larger than my box. And after some time the water molecules appear near the origin again, but they experience no force at all, but shoul. Visually I see that particle is within 5 A, but the distance from 'getbind" is ~80 A.

Is it the "effect" of PBC ?

Arturas

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