[gmx-users] negative delta-lambda values?
Lars.Schaefer at mpi-bpc.mpg.de
Mon Mar 27 17:20:16 CEST 2006
this is definately not the problem. for a reverse run, you of course can
apply, e.g., delta-lamda = -2e-06.
you should check your topology and stuff.
BTW: discrete lamda sampling is superior to slow growth.
Mauricio Sica wrote:
>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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