Hi,
Do you have the mdout files associated with each trajectory?
If so, I believe that the total AMD/gAMD boost energy is also reported in the mdout file at each print step as "EAMD_BOOST" for AMD and "EGAMD_BOOST" for gAMD (I currently do not have access to AMBER16, so the information on the latter is based on the gAMD tutorial files).
Best regards,
Irfan Alibay
PhD Student
The University of Manchester, UK
________________________________________
From: Kat G [katwin86.gmail.com]
Sent: Saturday, June 10, 2017 5:00 AM
To: amber.ambermd.org
Subject: [AMBER] Retrieve amd.log/ gamd.log files
Hi all,
I am trying to do reweighing scheme for aMD and GaMD. The process requires
amd.log/ gamd.log. I normally run multiple 2ns trajectories to get 100ns
simulation. I remember to check in the past that these log file were
updated after each 2ns (data added up). However I just have a look and
recognize that amd/gamd.log are overwritten and they just contain the info
from the last run.
Is there anyway to retrieve these log files (with dual boost) for
reweighing purpose.
Thanks
Kat
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Received on Mon Jun 12 2017 - 06:00:03 PDT
