[gmx-users] genion in gromacs 3.3.1

[Miguel Ortiz Lombardia]

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Dear colleagues,

It looks like genion behaviour has changed in gromacs 3.3.1 as compared
to 3.3

I still have both binaries in my machine and when using identical inputs
to add some Na cations the new one (3.3.1) adds them randomly, while the
previous one adds them at the most favorable electrostatic potential
positions, as I intended to. I have looked in the (v. 3.3) documentation
but I have failed to find a reason for this. Should I change something
in my input file (or at the command line) in order to get genion from
v.3.3.1 adding the cations non-randomly?

Thank you for your help, and sorry if it was a trivial question.

Cheers,


Miguel
- --
Miguel Ortiz Lombardía
Centro de Investigaciones Oncológicas
C/ Melchor Fernández Almagro, 3
28029 Madrid, Spain
Tel. +34 912 246 900
Fax. +34 912 246 976
email: molatwork at yahoo.es
www: http://www.ysbl.york.ac.uk/~mol/
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                                                       Georges Brassens
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