Dear Gromacs-users, I would like to force an arbitrary water molcule from the box into an occluded cavity of a membrane-channel. It do not want this water molcule within the cavity at the beginning of the simulation. I though that I could implement intermolecular distance restraints between a water residue an the protein, but I did not manage that and all the suggestions I found here to implement intermolecular distance restraints seem not to work out for water - protein contacts. Does anybody has a suggestion how to implement such restraints ? Would the pull-code an option for my problem ? Thank you very much Markus
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