Sorry for asking this. I now understand it.
See post at
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2019-January/123809.html
-- Original --
From: "ZHANG Cheng"<272699...@qq.com>;
Date: Wed, Jan 16, 2019 04:27 AM
To: "gromacs.org_gmx-users";
Subject: Use all-atom PDB or coarse-grained PDB as the restraints for grompp a
coarse-grained gro?
In Gromacs 2018, -r is used to provide the restraint file for grompp.
I have a grompp command used for a coarse-grained (CG) gro file, i.e. CG.gro:
gmx grompp -f parameter.mdp -r AllAtom.pdb/CG.pdb -c CG.gro -p system.top -o
MD.tpr
So in the command above, should I use AllAtom.pdb or CG.pdb as the file for
"-r"?
I tried both, and both can work without errors.
But which one is more logically correct?
I think the CG.pdb should definitely work. But why AllAtom.pdb is still okay?
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