Hello all,
I am currently working on a problem to which I would like to apply PIMD methods. While the PIMD module in LAMMPS appears to be mostly straightforward, the underlying model I’m working on requires several forces of constraint to be applied to certain atoms and I’m not sure how to apply these correctly once the necklaces are generated.
Since the PIMD module is part of the user submitted body of code, I was hoping someone could help me get in touch with the developers (since I didn’t see their contact info on the doc page) to discuss this further. I would also be very appreciative if anyone else with PIMD expertise is available to talk about this problem.
Thank you,
Thomas Allen
Makri Group
UIUC
Hello all,
I am currently working on a problem to which I would like to apply PIMD
methods. While the PIMD module in LAMMPS appears to be mostly
straightforward, the underlying model I'm working on requires several forces
of constraint to be applied to certain atoms and I'm not sure how to apply
these correctly once the necklaces are generated.
constraints or restraints?
in any case, from the documentation it is evident that the various
replica are handled via the multi-partition feature in LAMMPS and thus
the same input is processed by all replica. so for as long as you need
the same constraints/restraint in each replica, that should be
obvious. otherwise, you can utilize per replica variables (e.g. uloop
style) to customize the input for each replica. anything more
sophisticated will likely require writing a custom fix or modifying
fix pimd.
Since the PIMD module is part of the user submitted body of code, I was
hoping someone could help me get in touch with the developers (since I
didn't see their contact info on the doc page) to discuss this further. I
would also be very appreciative if anyone else with PIMD expertise is
available to talk about this problem.
the source code for fix pimd has this paragraph:
Package FixPIMD
Purpose Quantum Path Integral Algorithm for Quantum Chemistry
Copyright Voth Group @ University of Chicago
Authors Chris Knight & Yuxing Peng (yuxing at uchicago.edu)
Updated Oct-01-2011
Version 1.0
HTH,
axel.