Temper command: fix-ID question

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1

Hi Everyone,

I am using the 30 Aug 2012 LAMMPS version and would like to use the temper command to perform replica exchange on my system.

According to the manual page, I should control my temperature via a fix that I apply prior to the temper command, and “possible fix styles are nvt, temp/berendsen, langevin, and temp/rescale.” Because my system is very small I would like to run Langevin dynamics. According to the doc page, fix langevin does not perform time integration, so for individual simulations I have to do something like this:

fix fxlan all langevin 0.4 0.4 1.0 48279
fix fxnve all nve

How may I appropriately integrate these into the temper command? Or would using a different fix be reasonable?

Thanks very much for your time, attention, and patience!
Best regards,
Carol (incoming first year graduate student at UCSB)

2

It's no different than NVT really. Just define the
2 fixes before the temper command, and give the ID
of the langevin fix to temper an an argument.

Steve