Thanks,I do try it. I have MoS2 nanotube which filled by water( Tip4/2005 without shake). I want to explore the change of phase of water in order to confinement.
so, I would like to estimate the temperature one cold or hot region mos2 nanotube which filled by water. So I used compute temp/region, (according the manual I should use fix temp/rescale or fix langevin for it. I know that this thermostat is not real for my simulation , what can I choose instead this till able to use compute temp/region? I test the fix NVT, fix NPT, and I didnot reach to the desired temperature)
Is it necessary I use fix nve for water which is inside of nanotube for time integeration?