O.K cheers Chris. I do intend to equilibrate the system at the desired temperature before constructing the histogram. chris.ne...@utoronto.ca wrote: > Depending on your system and chosen thermostat, gen-vel=no can be a > dangerous idea (very small original velocities simply get scaled up); > besides, you should be able to equilibrate from a gen-vel=yes pretty > quickly. I don't disagree with Justin's comment, but just because it > works doesn't mean its what you should do. I'd stick to an established > procedure. > > Chris. > > -- original mesage -- > > Hi Justin > > I am not using periodic boundary conditions for the simulations. I may > have sorted it out now. I was generating velocities in the umbrella.mdp > file, I have since set gen_vel = no, and the histogram has the correct > shape (should this make a difference?) > > Cheers > > Gavin > >
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