[gmx-users] energy units
Ashish Gupta
agupta at che.ufl.edu
Sat Jan 29 19:02:24 CET 2005
Hello gmx-users:
I posted a question on the group sometime back but I think I made my
question too complicated to answer. So let me put it in a simpler way
The energy units are (mass* length* length)/(time*time) . So for gromacs
it is (amu *nm*nm )/(ps*ps) . Hence when gromacs reports total energy in
units of KJ/mol all I have to do to convert it to KJ is divide it by
Avogadro number. Please correct me if I am incorrect.
But then why does g_energy have -nmol (default value = 1) option with it.
Why do we have to specify the total number of molecules here since we can
always find the total energy of the sytem by dividing the energy reported in
KJ/mol by Avogadro number to get the total energy of the system in KJ.
I am relatively new to gromacs and highly appreciate any help,
Best Wishes,
Ashish.
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