[gmx-users] C sp3 configurations in ffgmx

[Ester Chiessi]

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*?

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

Thanks,

Ester



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Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462
       39*6*72594874
Fax:39*6*72594328