[gmx-users] adequate program for simulation of BCN graphen ?

[Justin A. Lemkul]

mina Madah wrote:
> Dear all
> 
> if the gromacs isn't adequate for simulation of BCN graphen , I'd like 
> to know which  simulation package/program is better for this work?
> 
> pleas suggest me about it.
> 
> 

Gromacs is perfectly capable of simulating just about anything, but the problem 
lies in the fact that there is no default force field that will accommodate your 
particular system.  You can certainly implement all the necessary parameters, 
but that will require substantial knowledge of Gromacs workflows, simulation 
protocols, and topologies.  Deriving the necessary parameters (if they are not 
already available in the literature, though they may be) is what requires the 
most work.  Parameterization is an advanced topic and requires thorough 
knowledge of the underlying force field.

-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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