Dear amber users,
I would measure a variation of the free energy during a biological
process. For this purpose, i plan to use Gibbs modules with iternal
constraints.
Does it possible to use dummy atoms (which stay dummy during all the MD)
constrained with a ibelly, as anchor for the Gibbs constraint ? I
suppose it is possible, but it will may be created artefacts in the
calculation of the variation of free energy ? Does anybody has already
created a Gibbs internal constraint not based on real atom of the system
?
Thanks in advance for your help.
Best regards
raphael terreux
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TERREUX Raphael
Laboratoire A.S.I Equipe Chimiometrie Modelisation
Universite de Nice-Sophia Antipolis,
Parc Valrose, F 06108, Cedex 2,
NICE, FRANCE
TEL : +33 (0)4 92 07 61 26
FAX : +33 (0)4 92 07 61 25
e-mail : terreux_at_chiminfo.unice.fr
terreux_at_unice.fr
web : http://chiminfo11.unice.fr/~terreux/index.htm
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Received on Thu May 25 2000 - 14:53:43 PDT
