[gmx-users] question

Mark Abraham mark.j.abraham at gmail.com
Tue Jul 24 11:03:00 CEST 2018


Hi,

What physical reality are you trying to model? Will it have water molecules
inside the CNT?

Mark

On Mon, Jul 23, 2018, 16:19 Andrew Bostick <andrew.bostick1 at gmail.com>
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
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