[gmx-users] Strange problem with simple FEP (bug?)
mgoette at mpi-bpc.mpg.de
Tue Nov 7 12:09:06 CET 2006
I'm trying to do a simple FEP within a simple protein, which seems to
make things simple...but as you may expect...it is anything else than that.
What I'm trying to do is morphing a Tyrosine into a Phenylalanine in OPLSAA.
Therefore the CZ is changed from the type of TYR to the type of PHE.
The oxygen(TYR) is changed to a proton(PHE) and the proton(TYR) to a
dummy (PHE). So this is very simple. We checked the tpr-dump and
everything looks fine (except, maybe, we missed it). Now, in the
position-restraint run (where state B should not be regarded by the
system), the OH-proton moves on top of the OH-oxygen and the simulation
crashes after a while. We then performed a FEP from TYR to TYR (so A-
and B-state are the same) and the system runs.
The whole thing was done with GROMACS 3.3.1 and TIP4P. Any suggestions?
Gerrit and me think of a bug somewhere.
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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