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bond_valence_restraints [2016/10/27 08:36]
johnsoevans
bond_valence_restraints [2016/10/27 08:38] (current)
johnsoevans
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 <code topas> <code topas>
-'this is restraint ​for a W site+'this is valence penalty ​for a W site
 ' '
 +prm !val_weight 1.0 'this weights the valence penalties relative to other penalties
 +
 atomic_interaction ​ W1_1_val = (Exp((1.900-R)/​0.37));  ​ atomic_interaction ​ W1_1_val = (Exp((1.900-R)/​0.37));  ​
 ai_radius 3.5 ai_sites_1 ​ W1_1 ai_sites_2 "O3_1 O2_2 O1_1 O6_2 O3_2 O5_1" penalty = val_weight ( W1_1_val-6)^2;​ ai_radius 3.5 ai_sites_1 ​ W1_1 ai_sites_2 "O3_1 O2_2 O1_1 O6_2 O3_2 O5_1" penalty = val_weight ( W1_1_val-6)^2;​
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-'this is restraint ​for an O site+'this is valence penalty ​for an O site
 ' '
 atomic_interaction ​ O1_1_val = (Exp((1.900-R)/​0.37));  ​ atomic_interaction ​ O1_1_val = (Exp((1.900-R)/​0.37));  ​

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