dual-boost aMD and the dV value in the output file

From: Ozge Sensoy (ozgesensoy07_at_gmail.com)
Date: Sun Jan 18 2015 - 14:00:47 CST

Hi All,

I have been trying to optimize the parameters needed for running a
dual-boost aMD simulation. I used the following input parameters along
with corresponding average system values.

NATOM = 88429, NRES = 403
<DIHED> = 2140, <POTENTIAL> = -287290 calculated by subtracting the
<KINETIC> and <DIHEDRAL> energy from the total potential.

accelMD on
accelMDdihe on
accelMDE 1600
accelMDalpha 302.2
accelMDdual on
accelMDTE -260762
accelMDTalpha 26528

Depending on these values I would expect to have two values for the boost
potential -which is given by dV in the output file- but ended up with only
one such value. So, I think I am missing something. Any ideas?




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