elastic tensor errors

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1

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

Is there something else I could change, or elastic constant cannot be calculated for a membrane? (I changed the files init.mod and potential.mod accordingly).

Thank you,

Mihaela

2

To change to a triclinic box, you can either add the tilt factors
in the data file, or just use the change_box command.

If you are using vanilla PPPM or Ewald for Kspace, they both now
support triclinic geometries. So either you are using a PPPM variant
(e.g. TIP4P, which Stan has been working on to add triclinic support),
or you are using an older version of LAMMPS.

Steve