On Sat, Jun 25, 2016, Shilpa Gupta wrote:
> I am trying to create a acetone solvent box for my
> simulation. For this i have taken acetone solvent
> coordinates from REDDB and created acetone box in
> leap.Then i minimized this box.After this step heating,
> equilibration step is to be formed for which i have
> given the following input .
You don't say what you actually did to "create an acetone box in leap". How
many molecules do you have? What is the density? Have you visualized the
acetone box to make sure it looks OK?
The usual debugging steps for MD also apply: run a short simulation with
ntpr=ntwx=1 (since your simulation is crashing in the first few steps). Look
at the energies and the resulting trajectory to try to find problems. Your
problem is probably related to how you constructed the box, also (less likely)
from an incomplete minimization.
....dac
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Received on Sun Jun 26 2016 - 11:00:03 PDT
