[gmx-users] constraints option in mdp file

[Anton Feenstra]

Jee E Rim wrote:

> Hello all,
> 
> I have a perhaps silly question, do the constraints = all-bonds option in
> the mdp file constrain all bond lengths in the system, or do they apply only
> to the bonds defined in the [ constraints ] or [settles ] section in the
> topology file?

Neither, they refer to bonds, i.e. those defined under the [ bonds ] section(s)
in your topology file(s).

[constraints] are already constraints (always, irrespective of .mdp options),
and [settles] are a special type of constraint for three-atom symmetric molecules
(like water).



-- 
Groetjes,

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