Hello!
I'm little confused with using "pair_coeff" command. I'd read doc's
about it but not clearly understand what this coefficients mean. So,
for exapmle, what coefficients should I use for describing
interactions of gas and metal moleculas. Can you write some words
about this.
Thanks in advance, Alex.
Hello!
I'm little confused with using "pair_coeff" command. I'd read doc's
about it but not clearly understand what this coefficients mean. So,
for exapmle, what coefficients should I use for describing
interactions of gas and metal moleculas. Can you write some words
about this.
alex,
this cannot be answered in a simple e-mail. therefore
please have a look into a text book on molecular dynamics,
e.g. frenkel/smit, understanding molecular simulations.
please note, that the documentation coming with MD codes
usually assumes that you know what you are doing, and only
explains the technical details.
cheers,
axel.
I'd look at the input scripts in the example dirs to
see how they are used. The coeffs are fit to models for
different materials. As Axel says, MD books will discuss this.
Steve