[gmx-users] FEP with energy group exclusions
mgoette at mpi-bpc.mpg.de
Tue Nov 8 09:18:36 CET 2005
I am using FEP(TI) with energy group exclusions, to exclude interaction
between the first molecule (B-State, fully dummy) and the second one
(A-State, becomes dummy).
g_energy yields 0 energies between them and that is fine.
But for some reason, I switched the energy groups exclusions off.
Because there are 2 atoms (one real, one dummy) directly on top of each
other, I expected the system to instantly crash...but it run through the
Now, g_energy yields again 0 between the two groups...though energy
group exclusion is off. Is this a bug, or am I missing something?
The topology is correct, the index-file, too (as far as one can
perfectly check them manually;) ).
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/
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