[gmx-users] aldehida

[hamed amini]

Dear all,

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?

Best regards,
H. Amini
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