On Thu, Jan 13, 2022, Alan wrote:
>
>After reviewing Amber21 manual I updated to:
>cat << EOF >| mdin
>Single point
>&cntrl
>imin=0, maxcyc=0,
>ntmin=2,
>igb=6,
>//
>EOF
Above looks suspicious: the default value for ntb is 1, and you don't reset
it to 0. Study the mdout file to see if there is any evidence that you are
actually using PME.
>print(f"{inp.igb}, {inp.cut}, {inp.ntb}, {e.tot}, {e.elec}")
As a check, compare the bond, angle and dihedral angles as well.
....dac
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Received on Thu Jan 13 2022 - 06:30:03 PST
