bond_valence_restraints
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+ | ====== Bond Valence Restraints ====== | ||
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+ | It's often useful to restrain bond valence sums rather than distances and angles. | ||
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+ | You can do this in Topas using the atomic_interaction lines and associated penalties below. | ||
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+ | This example was in P1 with Z=1. If Z is not equal to one then you may find that the valence sum (reported at the end of the line) is wrong. | ||
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+ | <code topas> | ||
+ | 'this is valence penalty for a W site | ||
+ | ' | ||
+ | prm !val_weight 1.0 'this weights the valence penalties relative to other penalties | ||
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+ | atomic_interaction | ||
+ | ai_radius 3.5 ai_sites_1 | ||
+ | prm W1_1_num = W1_1_val;: | ||
+ | |||
+ | |||
+ | 'this is valence penalty for an O site | ||
+ | ' | ||
+ | atomic_interaction | ||
+ | ai_radius 3.5 ai_sites_1 | ||
+ | prm O1_1_num = O1_1_val;: | ||
+ | </ | ||
bond_valence_restraints.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1