[gmx-users] NM and minimisation problems

[Anton Feenstra]

David van der Spoel wrote:

> On Wed, 2004-02-11 at 12:41, Nguyen Hoang Phuong wrote:
> 
>>>I try to do a normal mode analysis of a molecule. What interest me is just a part I suppose to be a hinge.
>>>what are the settings I have to disable in the .mdp file to run it smoothly?
>>
[...]
> I would like to point out that tis has been changed a bit in 3.2
> If you use spc water this still will work, but for other models the more
> generic way of writing is:
> 
> #include "water.itp" (either tip3p, tip4p, spc, spce)
> 
> define = -DFLEXIBLE

Finally, don't forget 'constraints = none' in your  .mdp file.

-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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