[gmx-users] generating a top file
Mark.Abraham at anu.edu.au
Tue Jun 12 03:06:59 CEST 2007
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.
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