Dear all, I am running a simulation in of a fullerene in different solvents. I would like to keep the fullerene somehow centred in the box, so I changed co comm_grps = System to mm_grps = FUL. If I do this the following error pop up:
There are: 395 Other residues Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... NOTE 1 [file short1.mdp]: 4728 atoms are not part of any of the VCM groups WARNING 1 [file short1.mdp]: Some atoms are not part of any center of mass motion removal group. This may lead to artifacts. In most cases one should use one group for the whole system. I am not sure if it is possible to tackle this.... Any suggestion would be welcomed. Best regards: R
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