[gmx-users] C sp3 configurations in ffgmx

[K.A. Feenstra]

Ester Chiessi wrote:
> Dear all,
> 
> I' m going to simulate an atactic chain of poly-(vinyl alcohol).
> I'd like to mantain the configuration of the asimmetric carbons of the groups
> C*H(OH) during the calculation.
> Does ffgmx force-field preserve the configuration of the secondary carbons (also
> without the explicit H) or should I have to introduce an improper dihedral for
> each C*?

No. You *do* need the impropers there.

> I observed the configuration seems to be mantained, but I performed a very short
> dynamics.




-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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