hamedamini_84 at yahoo.com
Sat Aug 13 12:30:51 CEST 2011
I want simulate a aldehida group near CNT. my aldehida has benzene as functional group(-R). My first question is about suitable force field to simulation of aldehida.What kind of force field you suggest? And also I know that one of the important force between CNT and aldehida(benzene group) is pi-pi(in cnt and benzene). Do i need to implement pi-pi interaction in the force field?
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