Dear Berk Hess, I am Cristina Greco. When I first wondered why there were no multiple or adaptive timestep methods implemented I suspected that the reasons had to do with compatibility with other options.I was just interested because I want to set up a simulation to study problems connected with folding and unfolding of polymers; thus I am trying to get informed about the possible strategies .
Thank to you and all other Gromacs developers cristina greco > > That it not what I meant. > To properly support multiple time stepping (or many other features) it should > work correctly > with all other options, such as parallelization, constraints, free-energy > calculations, pressure scaling, etc. > Usually user contributions do not fulfill most of these criteria. > So am I not talking about the amount of additional code, but more that > someone has to make sure > that everything works with everything, which could mean additional code in > many files > that currently assume that everything is updated simultaneously. > > Another option would be to have something like multiple > time stepping only work for certain combinations. > But we would not want such code in the core of Gromacs. > Even if a user would provide such code, there should be checks that stop the > code for combinations > that are not supported. > > Berk. >
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