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/[email protected]/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/[email protected]/msg12403.html>and Prof. Oleg <http://www.mail-archive.com/[email protected]/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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