[gmx-users] question

[Alex]

In reality, assuming your system is possible in reality, is there a 
magical being removing molecules to avoid "interference"?

Alex


On 7/23/2018 8:18 AM, Andrew Bostick wrote:
> Hi,
>
> I want to do md simulation of adsorbsion on small molecule on cnt and
> encapsulation small molecule into cnt. Should I remove water molecules
> inside of cnt?
>
> Do these molecules interfere with the interaction between cnt and small
> molecule?
>
> Thanks
> AB