Dear Amber,
I have just accomplished a minimization process and i have attained three
minout data (minout 1,2 and 3) in which minout1 data has abnormal energy
level for first step(which is +9.19e+16) however remaining steps have
normal values starting with -1.91e+05 (for second step) and decreasing
small amount step by step, as well as both minout 2 and 3 have normal
values for first step.
can i proceed for MD with such error ignoring first step and considering
remaining step?
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Received on Mon Dec 03 2018 - 03:00:03 PST
