[gmx-users] C sp3 configurations in ffgmx

Ester Chiessi ester.chiessi at uniroma2.it
Tue Dec 3 12:18:04 CET 2002

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



Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462

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