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Getting error in Steered Molecular Dynamics Simulation in GROMACS...
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Alexander L
Getting error in Steered Molecular Dynamics Simulation in GROMACS...
This is the error message :ERROR 1 [file md_pull.mdp]: When the maximum distance from a pull group reference atom to other atoms in the group is larger than 0.5 times half the box size a centrally placed atom should be chosen as pbcatom. Pull group 1 is larger than that and does not have a specific atom selected as reference atom.Pull group natoms pbc atom distance at start reference at t=0 1 9518 4759 2 2993 11015 4.661 nm 4.661 nmEstimate for the relative computational load of the PME mesh part: 0.18This run will generate roughly 1924 Mb of datawriting run input file...I have also attached the mdp file.I am following Justin Lemkul's Umbrella Sampling tutorial.
