[gmx-users] Re: gas adsorption on CNT

[Vitaly V. Chaban]

> Hi,I want to simulate  gas adsorption on finite  CNT. Does CNT be flexible
> or rigid? which is better?  thanks

In your situation, it depends on gas pressure. The bigger the pressure
is - the less is the difference between flexible and rigid nanotube
force fields. Please also look through the papers of Jakobtorweihen et
al - they are quite informative.


Good luck,
Vitaly V. Chaban, Ph.D.
http://www-rmn.univer.kharkov.ua/chaban.html