[gmx-users] Three-site model for acetonitrile

[Anton Feenstra]

Christoph Freudenberger wrote:
> Hi David,
[...]
> [ constraints ]
> ;  ai  aj funct           b0
>    1   3       1          0.26200
>    1   2       1          0.14600
>    2   3       1          0.11600

No, it will not be stable, slight errors in the constrained distances
will cause the middle atom to wobble out of line. The constraints
algorithms might even fail for this particular constellation.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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