[gmx-users] How to include bonded parameters in ffgmxbon.itp?

[K.A. Feenstra]

Alexandre Suman de Araujo wrote:
> 
> But my problem is not the bond lenght, this value I have. But the problem is
> the K parameter... where can I find or calculate it for each type of atom?!
> Thank's!

You might not need them, if you want to *constrain* bond lengths (using
either Shake or Lincs). Otherwise, I think they are usually derived
from IR spectrometry frequencies... But, you could simply take values
from appropriate existing bond types, they won't be too critical.


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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