Shahrokh Safarian wrote:
Dear colleagues
As you know if we want to introduce a new molecule into Gromacs, the
related parameters for that molecule (e.g. [atoms], [bonds], [pairs],
[dihedrals] and so on) should be inserted to the Gromacs rtp file.
Strictly, no. Only if you want pdb2gmx to recognise these new residue /
molecule types do you need an .rtp entry. Otherwise your new parameters
should go into a molecule .itp file and be #included in your .top file.
See http://wiki.gromacs.org/index.php/Topology_File
Mark
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