Dear amber,
While most of the output to the "mden" file containing the extensive
energy data from a simulation is self-explainitory some items are not
so clear, and manuals 1 and 2 provide no information.
Information regarding how the data on lines L9 and L5/6 is calculated
would be greatly appreciated. In particular how does the
"configuration" of the system
(box size, solute/solven pointers, etc...) affect the calculation of the
virial terms and what are the AV_* terms?
FYI: A search thru manual1.pdf and manual2.pdf for the keyword "moment"
does not provide information regarding the AV_* data and the word
"virial" only appears once in manual1 in relation to gibbs and not at
all in manual2.
Thanks,
Tom
L0 Nsteps time(ps) Etot EKinetic
L1 Temp T_solute T_solv Pres_scal_solu
L2 Pres_scal_solv BoxX BoxY BoxZ
L3 volume pres_X pres_Y pres_Z
L4 Pressure EKCoM_x EKCoM_y EKCoM_z
L5 EKComTot VIRIAL_x VIRIAL_y VIRIAL_z
L6 VIRIAL_tot E_pot E_vdw E_el
L7 E_hbon E_bon E_angle E_dih
L8 E_14vdw E_14el E_const E_pol
L9 AV_permMoment AV_indMoment AV_totMoment Density
--
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Center for Bioenvironmental Research
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Received on Fri Jan 21 2000 - 09:01:55 PST
