[gmx-users] negative delta-lambda values?

Mauricio Sica msica at ffyb.uba.ar
Mon Mar 27 16:19:55 CEST 2006

Dear all

does anybody knows if there is some problem using NEGATIVE delta-lambda in
a FEP mutation? I´ve used POSITIVE values many times in my system and
never had problems. But now, for the reverse pathway, when I tried with a
NEGATIVE delta-lambda for a mutations from lambda=1 to Lambda=0.9, after
few ps, some problems with LINCS arose and the run crashed. Maybe I´m
wrong in attributing this failure to the use of NEGATIVE delta-lambda
Thanks for your response

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