dailycolors at gmail.com
Thu Apr 14 16:04:50 CEST 2011
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!
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