[gmx-users] per atom stress tensor from g_energy
othon.moultos at qatar.tamu.edu
Mon Nov 9 17:42:43 CET 2015
Dear all, I want to calculate the thermal conductivity of small molecules. I can see that I need heat current, J. J has a term Si which is the per atom stress tensor according to JPC, 141, 134101. Does anybody know how I can extract this term from the simulation with g_energy or any other tool. Thanks a lot in advance.
More information about the gromacs.org_gmx-users