[gmx-users] Convert CNS .top into a GROMACS .itp for a small ligand?

massimo sandal devicerandom at gmail.com
Sun Aug 18 21:37:33 CEST 2013


I have a small ligand that apparently PRODRG gets wrong -it completely
alters the structure, borks angles etc. making it not what we want. So I
used xplo2d to obtain a suitable set of files that I used for docking (with

Now, it seems to me that xplo2d does not output a Gromos ff -compatible
.itp file as PRODRG does. However it produces a CNS .top file, which seems
to contain most of the same information ( charges, dihedrals, masses etc.)

Is there a way to convert between the two?


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