Hi,
I want to compute area expansion modulus for a phospholipid bilayer. I have been guided by the scripts from folder ELASTIC. But because I use an orthogonal box, I get:
ERROR: Cannot change box tilt factors for orthogonal box
On mailing list I saw a suggestion: “You need to add dummy box tilt factors (with a value of 0) to your initial structure, so that it is considered as a triclinic box.In your structure file, you should therefore have this line after the xlo xhi ylo yhi zlo zhi lines :
0.0 0.0 0.0 xy xz yz.”
So if I add this line, I get:
ERROR: KSpace style does not yet support triclinic geometries
If I don’t use Kspace, I get:
ERROR: Pair style requires a KSpace style …/pair_lj_sdk_coul_long
The KSpace I am using is
kspace_style pppm/cg 1.0e-5 1.0e-6
I am using lammps version
lammps/10Feb15
Is there something else I could change, or elastic constants cannot be calculated for a membrane using the modified scripts from ELASTIC? (I changed the files init.mod and potential.mod accordingly).
Thank you,
Mihaela