Dear all,
I am trying to do the reweighting of my AMD runs like in
https://ambermd.org/tutorials/advanced/tutorial22/section3.htm
Unfortunately, the script awk 'NR%1==0' amd.log | awk '{print ($8+$7)/(0.001987*300)" " $2 " " ($8+$7)}' > weights.dat
produces a weights.dat in a wrong format in the case of AMBER18. I wanted to adjust this script but there is no mentioning in the AMBER18 manual of what unit the field EAMD_BOOST in the amd.log file has.
best
Martin
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Received on Tue Jul 14 2020 - 08:30:02 PDT
