I am simulating the interaction between the metal halogen
ion pairs and a receptor. The metal atom is bonded to
receptor via oxygen donor atoms while the anion is via
hydrogen bonds. I would like to know if the gaff force
field is appropriated for this type of MD simulations
(free energy calculations in CH3CN), or if I have to
considere polarisation for these simulations
Thank you very much in advance for some help
Vitor Felix
*****************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro
Portugal
Tel: 351 234 370 729
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Oct 04 2006 - 06:07:05 PDT
