[gmx-users] aldehida

[Justin A. Lemkul]

hamed amini wrote:
> 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 

Many could be used.  Probably the only ones that can't immediately handle it are 
the Gromos force fields.

> 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?
> 

Such terms are not explicitly included in any of the force fields in Gromacs.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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