[gmx-users] Rigid body-LINCS warning
eva.santos at urv.cat
Wed Jul 1 17:47:38 CEST 2009
Dear Gromacs users,I try to run a molecular dynamics simulation of a polyoxometalate. I want the molecule to behave as a rigid body except for one peptidic chain bound to it. To achieve this, I constrain all the relative distances between every possible couple of atoms in the structure. I add the constraints to my topology file (*.top). After creating the *.tpr file, the problem is that "mdrun" gives several LINCS WARNINGS and finally crashes.I do not know what I am doing wrong as every constraint is correct when used independently.I would be very grateful if anyone could give me a clue as to what causes the problem.Thank youEva
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