Continuing metadynamics run

From: Rabeta Yeasmin (
Date: Fri May 04 2018 - 10:25:08 CDT

Hi NAMD users,

I am running metadynamics in NAMD to find the binding interface between two
proteins. I set up the colvar as distance between the two protein and
rotate one of the protein around another. As I can not finish the whole
simulation in one run, I continue run one after another. But I have found
that it actually assume each run as one cycle means it try to explore all
the colvar variable in one run and assume each run as different rather than
continuing from the last run. Like in one run (5ns), the distance the two
protein distance varies from 20 to 12 and rotation may be 90 degree. In
next run I want it to continue explore from 12 to 0 and rotate 90 to 360,
but in next run it still explore 20 to 12 or 8. I am wondering what can I
do to continue the run.


Rabeta Yeasmin

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