When attempting to run a dynamics simulation using Discover module in Materials studio, I came across this problem:
Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION, 5000.000
invoked from within
"Dynamics \
time = 5000.00 \
timestep = 1fs.00 \
initial_temperature = 298.00 \
ensemble = NVT \
temperature_control_method = ander ... "
What could be the cause of this and how does one fix it?
Dear Pavel Komorov, and Stephane Abel, thank you so much for your response. I have tried, with a smaller system, to test your suggestions and it worked. I have also just completed a calculation on my molecule of interest. So I am so excited, thank you all for your suggestions.
I've been dealing with this problem recently. Mwadham M Kabanda how did you manage to solve the issue?
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