Temper command for patchy colloids.

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1

Hi,

  I am trying to get the phase diagram of a system of patchy colloids
using parallel
tempering. The dynamics of patchy colloids is integrated using the fix rigid,
rigid/nve or rigid/nvt commands. However, I am finding it difficult to impose
thermostatting for parallel tempering. Firstly, fix rigid/nvt gives an
error when
used together with temper. Secondly, fix temp rescale seems to not work
properly
because ( I think) it rescales only the translational temperatures. The
same appears
to be true for fix langevin. Can you suggest the kind of thermostatting
which should
work for my system?

Regards,
Chandana

2

Coincidentally, I just added a Langevin thermostat option
to fix rigid, released yesterday. However, to use this
with tempering, the tempering command needs to know
how to reset the temperature, which requires a bit
of coding. You can see how it does this for other thermostat
fixes like fix nvt. But the hooks to fix rigid would have to be
added. Ditto for fix rigid/nvt.

Steve