[gmx-users] PME or RF: ions

[Santi Esteban Martin]

Dear mailing list

I asked for some help a week ago but I did not recieve any reply.

So I will tried it again

1)when dealing with non neutral protein with few net charge (1 or 2)
should be included ions?
if one avoid ions one might have more "homogeneous system", isn't it?
and that could be favourable for simulations with=20
i.e. reaction field (?)

2)playing with ions, it is good idea twin cut-off plus reation
field(0.9/1.5 and erf 78)? or does we  have to use PME?


I really could not get more knowledge from the previous reported mails
in the list.

Thanks list.



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