g_energy states all the groups missing by g_enemat are present in the
energy file:
45 Coul-SR:unit1-unit1 46 LJ-SR:unit1-unit1
47 Coul-14:unit1-unit1 48 LJ-14:unit1-unit1
49 Coul-SR:unit1-unit2 50 LJ-SR:unit1-unit2
51 Coul-14:unit1-unit2
Hi,
I would to calculate the interaction energies between two polymer
molecules (unit1 and unit2) and the Water_CL_NA So the combinations are:
unit1-unit2, unit1-Water_CL_NA, unit2-Water_CL_NA. After reading the
documentation it seemed the tool g_enemat might be able to do just that in
one go.
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