> While running a MD of PE with position restrain, i get this error message > > Fatal error: [ file "posre.itp", line 6 ]: > Atom index (101) in position_restraints out of bounds (1-12) > > My atom index goes up to 6000, why do I have to be in the 1-12 range?
<<your molecule only has 12 atoms and by the way, the error message is <<from grompp. actually my molecule has 12 thousand atoms, half of it dummies and half AUA. The .gro and .ndx contains atoms numbered up to 12000 The error ideed comes from grompp. Thanx > Regards > > Alessandro Mattozzi > M.Phil., Ph.D. student > Dept. of Fibre and Polymer Technology > Royal Institute of Technology > Stockholm, Sweden
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