[gmx-users] langevin dynamics

syma syma.khalid at bioch.ox.ac.uk
Mon Jul 31 13:03:54 CEST 2006


I have been having a few problems running Langevin dynamics and was
wondering if anyone can help.

I have run both atomistic and coarse grain LD simulations in gromacs 3.1 3.2
and 3.3. The puzzling thing is that changing the value of the frictional
constant makes no difference to the simulations. Ie RMSD values are EXACTLY
the same when simulations are run with different frictional constants.

I have used gmxdump to analyse the tpr files- the correct values for the
frictional term does seem to be picked up. The mdp file I have been using is
attached. If anyone can see anything obviously wrong with the file I would
appreciate your advice.

Best wishes,



Dr Syma Khalid                                  
Department of Biochemistry,       
University of Oxford                       
South Parks Road,


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