Dear Prof. Peter, Oleg and Marks,

I have two queries for case.inM

First:

I stuck on case.inM file where I want to fix the positions of the heavier
atom for which I do not want to relax the structure.

In one thread Prof Peter
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03285.html>
mentioned keeping 0 0 0 0 in the respective row of atom that I want to
constrain. But this four zeros means the entire line should be zero

0.0 0.0 0.0 0.0   #Atom    1 Generated by pairhess   >>> Say it is for La
atom.

As per Prof Marks
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12403.html>and
Prof. Oleg
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01858.html>

The only first three number should be zero

0.0 0.0 0.0 1.0   #Atom    1 Generated by pairhess

Could you please clear my doubt that:

How the results will differ if I will use "0.0 0.0 0.0 0.0   #Atom    1
Generated by pairhess" instead of 0.0 0.0 0.0 1.0 ?

Second:

If I use "x pairhess" to generate the case.inM then does it copy the
case.inM according to the structure files? I just tested it for two
different structures and I saw two different kind of case.inM.


Thank you in advance

regards
Fatima
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