ensembles

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1

Dear all,

I know this might be a stupid question and this is not even a Lammps question.
But I would really appreciate it if you could answer my two questions.

  1. Why can I not find “NPE” ensemble? Is it impossible? or Is it too trivial?
  2. I am using Frenkel’s book as my MD textbook. But do you have any other good textbook for MD which especially explains well about different ensembles?
    Thank you.

Justin

2

Dear all,

I know this might be a stupid question and this is not even a Lammps
question.
But I would really appreciate it if you could answer my two questions.

1. Why can I not find "NPE" ensemble? Is it impossible? or Is it too
trivial?

because you don't conserve the energy in this case but the *enthalpy*.
this is why there is a fix nph. for more details on E vs. H refer to a
textbook on thermodynamics.

2. I am using Frenkel's book as my MD textbook. But do you have any other
good textbook for MD which especially explains well about different
ensembles?

there is a list at the end of this wikipedia article.

i've learned from the McQuarrie book, but the one by David Chandler is
often recommended, too. There are also research area specific books.

HTH,
    axel.

3

Dear Axel,

Thank you so much for your answer but please allow me to add one more question.

Do you mean that we can fix both Pressure and Enthalpy at the same time in MD but NOT the Pressure and Energy?

Justin