[gmx-users] Re: Notes and warnings using grompp

Sonia Aguilera sm.aguilera37 at uniandes.edu.co
Fri Sep 28 23:13:08 CEST 2012


I understand that usually it is needed to add counterions . I´m performing a
free energy calculation and I want to see the free energy change without
adding the ions. What I´m asking is why the program reads a total charge of
-13.000002 not 13.0. The note says that it must be an integer, but I don´t
know what to change or where. Should I ignore the note?

I have seen (second note) that since it is just a note, it can be ignored,
but according with the parameters of the note, what do you think?

Thank you, 

Sonia Aguilera

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