can the NTLxRyyRz ensemble be applied in LAMMPS

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1

can the Catch0.jpgensemble be applied in the lammps, I search in the manual, this is no information about that in the commond list of fix .

if I have to use the ensemble, waht should I do?

thanks for your advice!

2012-09-09

2

if I have to use the ensemble, waht should I do?

write code to do it, and add it to LAMMPS.

Steve

Catch0.jpg

3

I had no idea that ensemble existed… =) … something new is learned each day i guess …

Oscar G

Catch0.jpg

4

I guess you can try using NPT, but only relax y and z, which will achieve the NTL_x. For constant sigma_yy and sigma_zz, I believe you can try with “Pstart Pstop Pdamp” for the y and z keywords.

Ray

Catch0.jpg