Hi,
I want to compute area expansion modulus for a phospholipid bilayer, using an orthogonal box. I was told that I don’t have to deform the box. Are the scripts from the ELASTIC folder in examples section of lammps package adaptable to calculating the elasticity moduli without deforming the box? If not, what do you recommend?
Thank you,
Mihaela
Hi,
I want to compute area expansion modulus for a phospholipid bilayer, using
an orthogonal box. I was told that I don't have to deform the box. Are the
scripts from the ELASTIC folder in examples section of lammps package
adaptable to calculating the elasticity moduli without deforming the box? If
not, what do you recommend?
the first line of in.elastic says:
# Compute elastic constant tensor for a crystal
and the README file in the parent folder says about the ELASTIC example:
The ELASTIC directory has an example script for computing elastic
constants at zero temperature, using an Si example. See the
ELASTIC/in.elastic file for more info.
does that sound like it is applicable to lipid bilayers presumably at
finite temperature??
at any rate, you should do a proper search of the published
literature. lipid bilayers is a well studied field with many
publications of simulations. there should be quite a few describing a
proper procedure. it is generally considered off-topic to post
questions of this kind to this list, which is focused on solving
LAMMPS problems, and not to advise people on how to do MD simulations
in general.
axel.