Accelerated MD parameters

From: Gianluca Interlandi (
Date: Tue Mar 26 2013 - 19:37:56 CDT

I have a question concerning the output of accelerated MD. The user guide
says that the aMD output will contain the boost potential dV that can be
used to reconstruct the ensemble average.

However, if dualboost is used, then we should have two boost potentials,
one for the torsions and one for the total energy. The log file from my
accelerated MD simulations contains only one value for dV. Is this the sum
of both or just one of the two? It would be great to know!

This is one of the lines as an example:

ACCELERATED MD: STEP 8000 dV 65.371 dVAVG 47.8883 BOND 465.94 ANGLE
1329.57 DIHED 1114.99 IMPRP 115.101 ELECT -216774 VDW 19333.9 POTENTIAL



Gianluca Interlandi, PhD
                     +1 (206) 685 4435

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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