我在进行Discover计算时,总是出现这样的错误提示,大家知道是什么原因吗?
Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION,5000.000
invoked from within
"dynamics \
time = 50000.00 \
timestep = 1.00 \
initial_temperature = 298.00 \
ensemble = NPT \
temperature_control_method = anders ..."
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