[gmx-users] How to specify .mdp file for position restrained simulation?
Mark.Abraham at anu.edu.au
Tue Nov 20 14:43:44 CET 2007
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
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