Hi,
Is NPT fix for parallel tempering not possible.
It gives me the following error
ERROR: Tempering fix is not valid
I went through the temper.cpp code, which tells
only nvt and langevin is possible.
Regards
Vishwas
Hi,
Is NPT fix for parallel tempering not possible.
It gives me the following errorERROR: Tempering fix is not valid
I went through the temper.cpp code, which tells
only nvt and langevin is possible.
well, in principle you can hack around this,
but the question remains, whether you would
generate a meaningful ensemble this way.
my memory is a bit hazy (i'm getting old), but
my recollection is that for parallel tempering
with npt, you'd also have a pressure based
exchange domain, i.e. some kind of 2-d parallel
tempering.
if i remember correctly, there should be some work
in the literature on this topic by dietmar paschek
and angel garcia.
cheers,
axel.