Hi there,
i want to do a two dimensional PES scan for the substitution reaction of methanol (or the methoxy anion) and the hemiacetal of benzaldehyde. I am using the script PES.pl from the examples folder.
I have rewritten it for a 2 bond length scan. However you have do define contraints in order to make it work.
Otherwise DMOL3 will start the geometry optimization with the defined bond lengths/angles but the structure will relax towards their equilibrium distances.
The problem is to define two constraints A--B (black arrow) and B--C (green arrow) for a geometry A--B--C. It there a solution to fix that?
If i set A--B as constraint (by selecting both, A and B and
The property "Length" from the API is read-only.
Is there a Z-matrix formalism or any other possibility to solve this problem?
Thank you!
Greetings
Max
UPDATE:
Fixing things in cartesian space is not what i want. It leads to things like that:
is what i obtain after running a forcite GeoOpt...
..., starting from this initial structure
I want to fix the two distances.
The Fix-function contains the Class Distances, "Constrains the length of the distance measure."
But if i try to utilize it by writing (for the mathanol example):
my \$myatoms1 = \$doc->Atoms("c1" and "h1");
\$myatoms1->Fix("Distance");
my \$myatoms2 = \$doc->Atoms("c1" and "o1");
\$myatoms2->Fix("Distance");
I get:
Failure: The specified property does exist, but is not supported for the specified data model object. (for property 'Distance') in Fix (function/property "Fix") at -e line 48.
Does this mean i can only fix the distance monitor, but not the distance itself?
