[gmx-users] gro to itp file

soumadwip ghosh soumadwipghosh at gmail.com
Sat Oct 27 06:00:36 CEST 2018


You said you ran pdb2gmx to convert pdb to gro. This should also give you
the topology if you typed something like

gmx pdb2gmx -f lig.pdb -o lig.gro

It should give you lig.itp, topol.top and a posre.itp since u have already
updated the .rtp file.

Hope this helps


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