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
--
========================================
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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