[gmx-users] force field for simulation of BCN

[Mark Abraham]

On 29/12/2010 11:06 PM, mina Madah wrote:
> dear all user
> How can I have a force field for simulation of boron-nitride-carbon (BCN) graphene?
> all force field in gromacs don't have boron as an atomtype .
>

That's because those forcefields are primarily aimed at biochemistry 
simulations. You need a forcefield that was parameterized to reproduce 
values relevant to your simulation system. There may not be any in your 
case. Search the literature. Do not consider parameterizing this 
yourself before you have considerable MD experience.

Mark

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