I am working with Gromacs. Can anybody tell me how to find out the number of NA and Cl ions that are needed to neutralize the system using Genuine command?
Matthias Ernst
If there are not already some ions in the system, just use genion -neutral option or , alternatively (might be there was some issue with this some time ago) genion -conc 0.0000.
See http://manual.gromacs.org/programs/gmx-genion.html for details.
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Justin Lemkul
grompp prints out the net charge when preparing the .tpr that is input for genion.
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