Unwrap 1.1 
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REQUIREMENTS: VMD Version 1.8.3 or greater

DESCRIPTION: 
	In MD simulations with PBC, small residues (e.g. water, ions, lipids etc.)
are often wrapped back into the unit cell. This is problematic if one is interested
in diffusion properties, or wants to avoid jumps from one edge of the box to the
opposite one (for example when using trajectory smoothing).

PROCEDURES:
	unwrap      : residue-based unwrapping (fast, for NAMD-style wrapping)
	unwrap_atom : atom-based unwrapping (slower, for evil-style atom wrapping)

USAGE:
	unwrap wrapSelText or unwrap_atom wrapSelText
wrapSelText: VMD selection text describing all residues to be unwrapped

EXAMPLES:
* for all water:	    unwrap water
* for a subset of lipids:   unwrap "lipid and resid 1 to 40"

LIMITS:
The unit cell dimensions have to be known by VMD (accessible through molinfo). For
now, the script only deals with orthogonal lattice vectors (alpha=beta=gamma=90).

DOWNLOAD THE FILE:
	unwrap.tcl

AUTHOR:
	Jerome Henin (jhenin at cmm.upenn.edu)