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results.txt
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results.txt
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# Command line was: G:\data\MD\fepfile\fep\alchemical-analysis\alchemical_analysis\alchemical_analysis.py -t 310 -c -g -w
------------ --------------------- --------------------- --------------------- --------------------- --------------------- ---------------------
States TI (kJ/mol) TI-CUBIC (kJ/mol) DEXP (kJ/mol) IEXP (kJ/mol) BAR (kJ/mol) MBAR (kJ/mol)
------------ --------------------- --------------------- --------------------- --------------------- --------------------- ---------------------
0 -- 1 19.494 +- 0.476 25.629 +- 0.614 25.398 +- 0.597 20.491 +- 0.738 22.035 +- 0.384 22.035 +- 0.387
1 -- 2 17.266 +- 0.493 19.415 +- 0.540 33.225 +- 2.458 -2.304 +- 1.148 14.181 +- 2.615 14.181 +- 3.135
2 -- 3 -8.082 +- 0.184 -11.257 +- 0.221 -9.508 +- 0.616 -13.186 +- 0.391 -9.169 +- 0.244 -9.169 +- 0.244
3 -- 4 -13.462 +- 0.104 -12.897 +- 0.122 -13.495 +- 0.388 -13.315 +- 1.436 -13.598 +- 0.127 -13.585 +- 0.127
4 -- 5 -16.528 +- 0.089 -16.773 +- 0.094 -16.287 +- 0.168 -17.469 +- 0.508 -16.894 +- 0.095 -16.778 +- 0.090
5 -- 6 -3.581 +- 0.115 -3.444 +- 0.132 -4.123 +- 0.630 -2.136 +- 1.259 -3.549 +- 0.123 -3.469 +- 0.107
6 -- 7 -17.652 +- 0.105 -17.514 +- 0.126 -17.430 +- 0.691 -18.751 +- 0.286 -17.880 +- 0.112 -17.802 +- 0.111
------------ --------------------- --------------------- --------------------- --------------------- --------------------- ---------------------
Coulomb: -21.233 +- 0.207 -20.958 +- 0.247 -21.553 +- 0.935 -20.887 +- 1.291 -21.430 +- 0.166 -21.271 +- 0.183
vdWaals: -1.313 +- 1.014 4.118 +- 1.124 19.333 +- 2.638 -25.783 +- 2.082 -3.445 +- 2.659 -3.316 +- 3.182
TOTAL: -22.546 +- 1.035 -16.840 +- 1.151 -2.219 +- 2.799 -46.670 +- 2.450 -24.875 +- 2.664 -24.587 +- 3.187