[gmx-users] units of potential energy??
spoel at xray.bmc.uu.se
Thu Sep 18 19:04:00 CEST 2003
On Thu, 2003-09-18 at 18:46, Vivek Raut wrote:
> i ran the simulation & got the *.edr file. After processing it with
> the "g_energy" command, i got the *.xvg file containing the potential
> energy of the system at every time step. But the unit given is "E
> (kJ mol\S-1\N)". what does that term mean?? & what shld be the unit
> of energy instead?
> i am getting the energy values as : 159848416.000000 ""E (kJ
> mol\S-1\N). Given the size of my system as around 9000 atoms, its
> this value logical?
Unit is kJ/mol (for the whole system). 150GJ/mol sounds excessive..
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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