AMBER Archive (2004)

Subject: AMBER: small molecule simulation

From: hj zou (hjzou_at_iris3.simm.ac.cn)
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
       

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