As to solvents, the manual informs that besides
several polarizable models for water, non-polarizable
models are available for:
Chloroform
Methanol
N-Methylacetamide
What about the limitations of "non-polarizable" for MD
simulations with large, non-peptidic, non-nucleic,
non-polimeric (i.e. large natural products)?
In that context, are models for other solvents
available?
Just not to be too cryptic, I observed dramatic
solvent effects on CD spectra of such natural products
that imply conformational changes. The phenomenon
extends far outside the range of the above available
solvent models. I hope to get clues from MD
simulations.
Thanks
francesco pietra
____________________________________________________________________________________Luggage? GPS? Comic books?
Check out fitting gifts for grads at Yahoo! Search
http://search.yahoo.com/search?fr=oni_on_mail&p=graduation+gifts&cs=bz
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jun 03 2007 - 06:07:25 PDT
