Tcl_Forces / 'loadcoords' loads NOT wrapped coordinates ?

From: Arturas Ziemys (ziemys_at_chbmeng.ohio-state.edu)
Date: Thu Dec 07 2006 - 12:19:31 CST

Hi,

Are the coordinates I get with 'loadcoords' wrapped to PBC ? Seems not...

I checked final structure coordinates for some atoms and coordinates for the same atoms in Tcl_Force output for the last frame. They differ. Below is some example. There is also the distances those atoms to the center of the box.

It seems that 'loadcoords' uses not wrapped coordinates. There is no information about this. So the only way is to use tclBC ?

            TCL_force VMD/final structure
serial x y z Serial x y z
1513 -30.736 -84.988 -31.527 95.716 1513 -30.740 -10.870 -31.530 45.357
2320 -76.071 -60.246 -3.152 97.089 2320 -1.950 13.880 -3.150 14.366
3259 49.700 36.404 -69.892 93.168 3259 -24.420 36.400 4.230 44.036
3814 62.574 -5.810 37.524 73.194 3814 -11.550 -5.810 -36.600 38.816
4102 51.295 -32.631 -35.875 70.590 4102 -22.830 -32.630 -35.870 53.596

Arturas

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