Concerning non-fixed bonds
- pobhomri
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5 years 4 months ago #565
by pobhomri
Dear Cassandra users and developers,
I would like to know how I can handle a non-fixed bond issue that I am facing with a force field. I read in the software documentation that I should use either the nominal or “equilibrium” bond lengths of the force field as the fixed bond lengths. Thus, should I ignore the force constants for bond stretching or is there a way that I can implement them in the software?
Many thanks in advance.
Perci Homrich.
Postdoctoral researcher at the University of São Paulo.
I would like to know how I can handle a non-fixed bond issue that I am facing with a force field. I read in the software documentation that I should use either the nominal or “equilibrium” bond lengths of the force field as the fixed bond lengths. Thus, should I ignore the force constants for bond stretching or is there a way that I can implement them in the software?
Many thanks in advance.
Perci Homrich.
Postdoctoral researcher at the University of São Paulo.
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- emarin
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