[gmx-users] Problems with backwards FEP

[Maik Goette]

Dear all

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 
0.98947

The system was equilibrated for 2ns before the towards FEP.

Any ideas ?

Regards
-- 
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
         mgoette2[at]gwdg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/