AMBER Archive (2004)

Subject: AMBER: small molecule simulation

From: hj zou (
Date: Sun Oct 03 2004 - 00:59:55 CDT

Dear amber users
    An NMR experiment of a small molecule in CCl4 was performed.The experiment showed that the ratio of two conformations of the small molecule is 3:1.In order to explain this at atomic level,I wanna perform a simulation of this small molecule.However,the small is in the CCl4 solution in the experiment,then how should I set up my system?There is no theoretical model of CCl4 molecule available ,should I simulate this small molecule in vacuo or in water or in other systems?
   Any suggestions will be highly appreciated.
  hj zou

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to