Dear LAMMPS users ,
How can I calculate Gibbs energy difference with LAMMPS ?
I need to calculate this for water molecules in my system .
I checked mailing list but it couldn’t help me !
Best Wishes ,
saeed.
Dear LAMMPS users ,
How can I calculate Gibbs energy difference with LAMMPS ?
I need to calculate this for water molecules in my system .
I checked mailing list but it couldn't help me !
seriously?
Dear Axel ,
Thanks for your help but I did this before and It couldn’t help me .
I am looking for a way to compute the water evaporation point from free energy methods .
I am studying about " interface pinning method " but I don’t know yet it can help me or not .
Any advice and suggestions will be greatly appreciated.
Best,
Saeed.
Dear Axel ,
Thanks for your help but I did this before and It couldn't help me .
you wont find just a ready to use recipe or solution, but you should
have found multiple discussions starting from similar questions like
yours. that should have given you a starting point of what methods are
available to determine free energies for all kinds of processes. that
should give you a sufficient background from which you can choose what
a good prospective method is and then you can go back to discussions
on how to use specific methods.
I am looking for a way to compute the water evaporation point from free
energy methods .
there must be a gazillion of publications in the literature about
determining the boiling point of water. i recall from when i was
starting as a grad student reading a thorough study on liquid-vapor
coexistence curves from MD by Guissani and Guillot. i've seen
occasional referenced to this paper since, so it should have been well
cited. this must have been published in the early 1990s, so the system
must have been tiny (my first water simulations had 216 molecules).
anyway, if you look up this paper, then go through the papers that
have cited it since, check out the interesting ones from those, and
look at what else those have cited, you should get a pretty good
survey of what is state of the art. lots of shoe leather, but that is
just part of doing research.
I am studying about " interface pinning method " but I don't know yet it can
help me or not .
Any advice and suggestions will be greatly appreciated.
what you are asking about is essentially how to do a research project
overall. this has very little to do with LAMMPS. it is almost always a
mistake to first look at the software before you know and understand
what kind of method you want to apply. doing a good survey of the
relevant literature is where projects should be started.
axel.