On Tue, Mar 28, 2017, Sadegh Faramarzi Ganjabad wrote:
> I didn't get what you mean by "no water box".
You had said in an earlier email that the second simulation "had no water
box". I was asking for the evidence that led you to that conclusion.
> Regarding energy, it seems
> the energy part is messed up from the beginning of the second simulation.
> Here is the beginning of the Results section of the output
>
> wrapping first mol.: 4021792.86338 -2114398.73928 -2432442.38417
> wrapping first mol.: 4021792.86338 -2114398.73928 -2432442.38417
>
> NSTEP = 5000 TIME(PS) = 20005.000 TEMP(K) =********* PRESS =
Run a short "second" simulation with ntpr=1. Then you can try to find
out whether the problems arise at the first step or later.
....dac
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Received on Wed Mar 29 2017 - 05:00:03 PDT
