Dear Justin, I found out that as you had said, my naming wasn't consistent. I checked and manipulated all file in share/top. i didn't have any problem with files flexwaterguson.itp, atommass.dat, spc.itp, spce.itp, spc216.gro and tip3.itp but when it comes to files tip4p.gro and tip5p.gro I hang. These files are equilibrated in NPT simulation @300 K with PME. The SOL molecules have 4! atoms and there are 6 coordinations for each atom. How can I guess the Nitrogen values to replace them? Again, thanks in advanced!
Best regards, Sarah Keshavarz
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