[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
dynamics.
Thanks,
Ester
--
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
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