hi,
i a m doing DPD simulation and i put my temp initial temp 1 and final temp1 .
But i am getting temp of 45. … so what is the problem ?
everything is in kbt units
You'll have to provide more details about how you
are using pair_style dpd.
Steve
hi
i use
pair_style dpd 1 1 34387
and fix 1 all nvt 1 1 1 for canonical sysytem
pair_style dpd does its own thermostatting (hence the temperature argument).
Therefore you should use fix nve, not fix nvt, else you're doing thermostatting
twice.
Steve
hi
should i put the fix temp/rescale command? Because i am getting the error message of " LOST ATOMS" (if i only put fix nve )
i think
fix nvt
and
fix nve + fix temp/rescale are same … Is it true?
Prathyushakr,
No, "fix nvt" is not equivalent to "fix nve + fix temp/rescale". The
former is viewed as more correct by stat mech people. I think it has
to do with the latter not preserving a gaussian distribution for the
temperature. For further info, please refer to your favorite stat mech
book.
But you still should not be using "fix nve + fix temp/rescale" along
with pair_style dpd, because as Steve pointed out, pair_style dpd does
its own thermostatting. The "LOST ATOMS" error message you're seeing
is likely caused by an unminimized initial structure --- so you might
try using LAMMPS's minimizer on your initial configuration.
Paul