From: Mare Libero (mareliber27_at_yahoo.com)
Date: Tue Mar 25 2014 - 17:14:27 CDT
Hello,
I have question about accelerated MD.
Is there anyway to see from the output file when the aMD component is
turned one and off? I am running aMD in "dual" mode with
and NPT system in explicit solvent.
My average total and dihedral energies
as calculate from preliminary conventional MD are:
ave Edihe = 2,517.1
ave Edihe = -218,994.7
And the aMD parameters:
accelMDE 4549
accelMDalpha 406
accelMDTE -205466
accelMDTalpha 13528
This is how my output looks like:
ACCELERATED MD: STEP 20090000 dV
106.786 dVAVG 119.229 BOND 1778.28 ANGLE 4710.7 DIHED 4280.65 IMPRP
304.643 ELECT -39778.9 VDW -5911.43 POTENTIAL -34616.1
ETITLE: TS BOND
ANGLE DIHED IMPRP ELECT
VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20090000 1778.2756
4710.7004 4280.6514 304.6426 -305465.4314
24839.6723 0.0000 0.0000 53507.4691
-216044.0201 310.5189 -269551.4891 -215872.3828
309.8437 -44.6743 16.3590 837465.3377
-2.7721 -2.8359
Thanks in advance for any useful
comments,
Alex
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