Hi, 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, -Syma *************************************************** Dr Syma Khalid Department of Biochemistry, University of Oxford South Parks Road, Oxford OX1 3QU U.K. ***************************************************
LD.mdp
Description: Binary data
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