NVT & NVE

Hi all,
When I was doing simulation about forming the bonding between hydrogen atom and graphene sheet, the distance between them is set as about 1.09A. I found that if I use only"fix 1 all nve" the H atom will be repulsed by the Graphene while I added “fix 1 all nvt temp 1.0 1.0 0.001”, the H atoms will mostly attached to the Graphene, and the bonding formed, though few of them repulsed away. So NVT is necessary this simulation?

Thanks,
Carer

I suggest before doing NVT and NVE, minimize the structure first. Also think a bit about about what corresponds to NVE and NVT and where to use them.

2012/4/4 carerlammps <carerlammps@…223…>

Did you use a thermostat with 'fix nve'? Otherwise temperature may
increase due to thermal fluctuations that lead to instabilities. That
will increase the KE of the H atom thereby throwing it away (if

PE).

shouldn't it be a better idea to do the simulation in microcanoniical
(NVE) ensemble as your system seems to restrict the flow of energy? !!

2012/4/4 carerlammps <[email protected]...>: