Energy term in output file of Accelerated dynamics

From: Kapil jain (
Date: Fri Aug 08 2014 - 02:14:56 CDT


I'm performing aMD (dual boost and dihedral) on membrane protein after 100
ns cMD. My input parameters are
accelMD on
accelMDdihe on
accelMDE 8803
accelMDalpha 406
accelMDdual on
accelMDTE -58303
accelMDTalpha 9359
accelMDFirstStep 0
accelMDLastStep 0
accelMDOutFreq 5000
but in output file, I'm getting half of the total energy (~ -25000) because
of which protein experiences high energy barrier and distorts after few ns.
Is there something wrong with input parameters or anything else which i
should look on to get proper energy term in output file. I shall be
thankful to you.

Many Thanks in Advance!!


Kapil Jain

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