RE: [gmx-users] query about g_rdf and make_ndx

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[gmx-users] query about g_rdf and make_ndx

Dear All, I want to calculate the rdf of a particular residue with respect to water, I was able to generate the rdf of the entire protein against the bulk water,but I could not do the same for a particular residue, In the index.ndx file I have specified the groups of that

RE: [gmx-users] query about g_rdf and make_ndx

The group system represents every single atom that is within the file sent to make_ndx. Underneath that will be a number of other groups, based on the molecules within the system, such as Protein, SOL, Na etc. To select a particular residue, you have to use the selection commands that are part of