[gmx-users] Total energy with different energy groups
mgoette at mpi-bpc.mpg.de
Tue May 29 10:46:06 CEST 2007
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
Daniel Cheong wrote:
> Thanks for your reply. I thought so too, but i have checked it several
> times. The only thing i changed was the "energygrps =" line in my
> .mdp file. Then the inclusion and exclusion of energy monitor groups or
> just specifying different energy groups will result in a different total
> energy. And the larger the energy group, the greater the difference
> when compared to the energy calculated with no energy monitor groups.
> i use the exact same initial configuration, topology, index files.
> Mark Abraham wrote:
>> Daniel Cheong wrote:
>>> I am trying to calculate the initial energy of some molecular
>>> configuration that I have. I have also defined some energy groups.
>>> This gives me a set of energy values. However when I changed the
>>> energy monitor groups, and repeat the calculation on the same
>>> configuration, i get a different total energy. This seems strange to
>>> me. I was under the impression that while the mutual interactions of
>>> the energy groups will of course be different, the total energy of
>>> the system should be the same regardless of what energy groups I
>>> define. Is that right, or am i missing something altogether? Thanks
>>> for any help.
>> Probably you're not doing the same calculation. You are right, in that
>> the energy monitor groups will not affect the calculation of the total
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