[gmx-users] aldehida

Justin A. Lemkul jalemkul at vt.edu
Sat Aug 13 13:08:27 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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