babaryk
Dear TA users,
Did anybody try to adapt macro "Bond Valence Restraints":
'this is restraint for a W site
'
atomic_interaction W1_1_val = (Exp((1.900-R)/0.37));
ai_radius 3.5 ai_sites_1 W1_1 ai_sites_2 "B3_1 O2_2 O1_1 O6_2 O3_2 O5_1" penalty = val_weight ( W1_1_val-6)^2;
prm W1_1_num = W1_1_val;:6.09633`
from "Topics" section of TA-Wiki?
My try to run it with small change on sort of atoms lead to an error reporting "val_weight parameter has not been initialized..."
What could be wrong?
Cheers,
Artem
johnsoevans
You need to define the parameter in the equation as topas suggests! i.e.:
prm !val_weight 1.0 'or whatever you think sensible
babaryk
John,
Thank you! Now it runs. Yet another question how it does...
I'm using confident result obtained with soft linear restrained imposed on E-O distaces of EO6 polyhedron as an input to get BVS weighted E^5+^-O separations (E is holding the position at a mirror plane). The example describes a case of P1 (all sites are unique). Does it mean I can put only non-equivalent atoms to ai_sites_2?
Artem