[AMBER] EAMD_BOOST and reweighting of AMD runs

From: Rosellen, Martin <martin.rosellen.16.ucl.ac.uk>
Date: Tue, 14 Jul 2020 15:00:51 +0000

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.


AMBER mailing list
Received on Tue Jul 14 2020 - 08:30:02 PDT
Custom Search