---------- Forwarded message ---------- Date: Fri, 11 Oct 2002 11:23:06 -0400 From: Mary Kirsten Frank <[email protected]> To: mcmahon <[email protected]>
The internal dynamics has a special feature, the ability to adjust timesteps to match the "graininess" of the potential surface. This is actually a feature not a bug. The timestep you specify, timestep=0.002, is the first timestep and then the algorithm adjusts the next one. If you don't want this behavior, add "AdjustTS=false" into your internal dynamics call. But this feature is fairly useful, so you may want to keep it. If you find the timesteps getting quite small, like <1% of your original setting, there is a problem with the dynamics, and it should be looked at. On Thu, 10 Oct 2002, mcmahon wrote: > Hi Kirsten, > > I have another question, this one about the endtime command. How does this > work exactly when running dynamics, it seems to produce a different number > of steps for each change in temperature, and I didn't understand why this > was the case. If i set the timestep to 0.002 and set the endtime to 1.612, > shouldn't this > produce the same amount of steps each time? I am using the > domain2_tor_fin.inp example script. > I am probably missing something simple, but hadn't seen this endtime used in > CNS previously. > > mike > > > > >
