Hi,
I am trying to use parallel tempering. I want to dump coordinates for
each temperature in to separate files (say, every 1000 steps). Can
anyone help me out in this regard.
Vishwas
Define a dump file name with a variable in it, where the
variable is one of the temperatures or "world" names for
your different simulations. You should note, however, that
temperature is swapped between simulations as tempering
proceeds which model is running a particular temperature
will change over time. Thus you'd have to take your N
dump files and post-process them to extract the one temperature
you want from all of them.
Steve