How to interpret Thermodynamic Integration output

From: Sadegh Faramarzi Ganjabad (safaramarziganjabad_at_mix.wvu.edu)
Date: Fri Feb 23 2018 - 18:09:19 CST

Hello all,

I have done a TI calculation, but can't find any tutorial or document about
how to interpret the output. Here is how my output file starts

#TITITLE: TS BOND1 AVGBOND1 ELECT1 AVGELECT1
               VDW1 AVGVDW1 BOND2 AVGBOND2
ELECT2 AVGELECT2 VDW2 AVGVDW2
#NEW TI WINDOW: LAMBDA 0
#PARTITION 1 SCALING: BOND 0 VDW 0 ELEC 0
#PARTITION 2 SCALING: BOND 1 VDW 1 ELEC 1
#CONSTANT TEMPERATURE: 310 K
TI: 0 19.7158 19.7158 -31.3316 -31.3316
            -6.5855 -6.5855 12.4099 12.4099
-40.2905 -40.2905 21.8477 21.8477
TI: 10 19.4744 19.4964 -31.2402 -31.2486
            -6.5801 -6.5806 10.7752 10.9238
-40.0014 -40.0277 18.3626 18.6795
TI: 20 24.9347 22.0861 -29.0597 -30.2062
            -6.5748 -6.5778 10.0471 10.5063
-38.9418 -39.5106 12.0912 15.5422
TI: 30 32.2653 25.3697 -25.5063 -28.6901
            -6.5840 -6.5798 9.2265 10.0935
-38.3273 -39.1289 10.4395 13.8962
TI: 40 42.3413 29.5091 -20.9719 -26.8077
            -6.6005 -6.5848 9.9239 10.0521
-38.7601 -39.0389 13.5623 13.8147
TI: 50 58.5311 35.1997 -15.9560 -24.6799
            -6.6079 -6.5894 11.9345 10.4212
-39.2660 -39.0835 12.5075 13.5584
TI: 60 80.3605 42.6031 -12.8759 -22.7448
            -6.6090 -6.5926 10.8168 10.4861
-39.5107 -39.1535 6.7353 12.4399
TI: 70 102.0040 50.9694 -14.6704 -21.6076
            -6.6234 -6.5969 10.6856 10.5142
-39.9275 -39.2625 5.4385 11.4538
TI: 80 119.1639 59.3885 -20.0657 -21.4172
            -6.6514 -6.6037 12.3398 10.7396
-39.4442 -39.2849 8.3762 11.0738
TI: 90 130.3328 67.1846 -23.9356 -21.6940
            -6.6710 -6.6111 9.7465 10.6304
-37.6627 -39.1067 11.6755 11.1399
#100 STEPS OF EQUILIBRATION AT LAMBDA 0 COMPLETED
#STARTING COLLECTION OF ENSEMBLE AVERAGE
TI: 100 127.3925 127.3925 -23.4962 -23.4962
            -6.6485 -6.6485 9.9449 9.9449
-37.7934 -37.7934 9.3023 9.3023
TI: 110 123.5767 123.9236 -23.1205 -23.1546
            -6.6329 -6.6343 10.3050 10.2723
-39.3857 -39.2410 6.6564 6.8969

It seems like BOND1 and BOND2 etc. are for the initial and final values of
lambda, respectively. If so, is AVGBOND1+AVGELECT1+AVGVDW1 the total TI
energy for each timestep? then if I sum the total energies of all timesteps
I will get the total TI for the total transition from lambda=0 to lambda=1?

Thanks in advance,
Sadegh

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