Hi,

Thanks for the quick reply.

I did try and rerun an old job which was why I was suspicious of the change in score.

I have been using the interactive graphs to quickly see the breakdown of the score components but have been unable to reproduce the score being reported.

For example here is the best result from my most recent run:

REMARK FILENAME=“complex_190w.pdb0”

REMARK ===============================================================

REMARK HADDOCK run for complex

REMARK initial structure: complex_190.pdb

REMARK ===============================================================

REMARK total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg

REMARK energies: -695.213, 0, 0, 0, 0, **-62.8039**, **-177.625**, **15.7979**, 0, 0, 0, 0, 0, 0, 0

REMARK ===============================================================

REMARK bonds,angles,impropers,dihe,air,cdih,coup,rdcs,vean,dani,xpcs

REMARK rms-dev.: 0,0,0,0,9.501262E-02,0.497887,0, 0, 0, 0, 0

REMARK ===============================================================

REMARK air,cdih,coup,rdcs,vean,dani,xpcs

REMARK >0.3,>5,>1,>0,>5,>0.2,>0.2

REMARK violations.: 1, 0, 0, 0, 0, 0, 0

REMARK ===============================================================

REMARK CVpartition#,violations,rms

REMARK AIRs cross-validation: 1, 1, 0.387267

REMARK ===============================================================

REMARK NCS energy: 0

REMARK ===============================================================

REMARK Symmetry energy: 0

REMARK ===============================================================

REMARK Membrane restraining energy: 0

REMARK ===============================================================

REMARK Local cross-correlation: 0.0000

REMARK ===============================================================

REMARK Desolvation energy: **-11.3704**

REMARK Internal energy free molecules: -45791.1

REMARK Internal energy complex: -44486.3

REMARK Binding energy: 1053.06

The energies I am using to calculate the score are in bold and the resulting haddock score from manual calculation being: -62.8039 + (0.2x-177.625) - 11.3704 + (0.1x15.797) = -108.1196

However the reported score in the summary is -212.722 so I’m wondering if there is any reason for the large discrepancy?