Hi all,
A quick question- when we set drms=1E-4, what exactly is sander (or pmemd) comparing the value to in the output? Ie, given the final reported step from sander-
NSTEP ENERGY RMS GMAX NAME NUMBER
32599 -1.9473E+02 5.9628E-05 1.6881E-04 C2 20
BOND = 0.5890 ANGLE = 4.4009 DIHED = 7.0049
VDWAALS = -2.7607 EEL = 87.7876 EGB = -44.1792
1-4 VDW = 5.4083 1-4 EEL = -252.9773 RESTRAINT = 0.0000
I'd been assuming it's the RMS value, but I realized the units don't quite make sense since drms is kcal/mol*A, whereas RMS should just be A unless it's not the strict Cartesian RMS that I've been thinking it was?
Best,
Kenneth
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Received on Wed Oct 21 2020 - 15:30:02 PDT
