[CP2K:1309] Re: multiple force_eva run with different colvar restraints

[Laino Teodoro]

Yes unfortunately there's a misunderstanding.
A GHOST atom is not what you think of.
A ghost for CP2K is an atom with no nuclear charge but with a basis  
set (which you can specify). This kind of GHOST atoms
are used mostly for BSSE: read carefully the online reference input:  
http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~SUBSYS~KIND.html#GHOST

Of course you can put BASIS_SET NONE and in this case what you have  
is essentially NOTHING (i.e. no electrons, no basis set and no pseudo).

What you want to do can be done easily or using BASIS_SET NONE (and  
specifying it GHOST, see above) or just avoid the mapping of that atom
in the free energy module. Both methods (if properly done) will lead  
to the same numbers.

Teo

On 27 Aug 2008, at 17:37, Jun Cheng wrote:

> POTENTIAL is needed? Or I misunderstand something?

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