jantonioms J. A. Mondragon S wrote:
you need to run genpr to generate a restrained position file
posresfile.itp with a determined force constant value fc and include
the name file in *.mdp file using define label, for example, run
genpr -f my_molecule.pdb -o posresfile.itp -fc 20
edit *.mdp to include
cpp = /usr/bin/cpp
.
.
.
define= -DPOSRESFILE
Whether someone will "need" to use genpr depends what they want to do.
If they're using pdb2gmx and want default PR, then they don't need the
above.
Mark
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