I am following the cucurbituril binding energy tutorial in AMBER 22.
I am at the step of doing relaxation of all the atoms in my structure using:
All atoms minimization
&cntrl
imin = 1,
maxcyc = 10000,
ncyc = 500,
ntb = 0,
ntr = 0,
cut = 10.0
/
but I am getting the following error message:
"At line 980 of file /Directory/mdin_ctrl_dat.F90 (unit=5, file="all_min.in")"
Does anyone have any suggestions on how to address this issue?
Thanks,
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Received on Thu Nov 02 2023 - 16:30:02 PDT
