[gmx-users] Regarding use of g_x2top utility in Gromacs

[Rakesh Pant]

Dear All,

How does the utility g_x2top works?
If we have similar connectivity in a molecule, then how will it read
different atom types. Suppose a C atom is connected to 4 bonds (3 carbon
atoms and 1 O atom, say in epoxy group) and similarly another C atom is
also connected to 4 atoms (3 C atoms and 1 O atom, but the different
functional group, e.g phenolic group). Both are present in the same
molecule, then how should we define both in the .n2t file so that g_x2top
reads both the atomtypes.

Thanks,
Rakesh

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