[gmx-users] Problems with backwards FEP
mgoette at mpi-bpc.mpg.de
Mon Mar 7 12:49:45 CET 2005
I am trying to do a FEP. The towards simulation (2ns) runs through
without problems, but the backwards FEP (with the towards FEP GRO-File
as starting structure) fails after ~400 steps with
Step 394 Warning: pressure scaling more than 1%, mu: 0.98947 0.98947
The system was equilibrated for 2ns before the towards FEP.
Any ideas ?
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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