Hi @amjjbonvin,
Does fixing the origin of molecules (fix_origin_mol1=true) affect the energies in the system, especially “vdw”? I am doing different levels of docking, in each one, I put all proteins from the previous dock as one PDB file and freeze them and do docking of new proteins on the previous ones. Now that the system is growing really large, the scores in the “file.list” file are becoming positive. I just want to know if getting a positive score is still meaning full.
As an example, I have four PDB files fixed, each containing multiple proteins.
I use only it0 and set the “structures_0=200”. The lowest score I get out of 200 structures is: 93195.851
Here is the relevant parts of the pdb output file with lowest energy:
REMARK ===============================================================
REMARK total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg
REMARK energies: 9.693252E+06, 0, 0, 0, 0, 9.641654E+06, -3502.86, 55101.3, 0, 0, 0, 0, 0, 0, 0
REMARK ===============================================================
REMARK bonds,angles,impropers,dihe,air,cdih,coup,rdcs,vean,dani,xpcs
REMARK rms-dev.: 0,0,0,0,95.0777,0,0, 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.: 44, 0, 0, 0, 0, 0, 0
REMARK ===============================================================
REMARK CVpartition#,violations,rms
REMARK AIRs cross-validation: 2, 0, NaN
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: 112
REMARK Internal energy free molecules: -6.31537
REMARK Internal energy complex: -6.31537
REMARK Binding energy: 9.638263E+06
REMARK ===============================================================
REMARK buried surface area: 38084.2
REMARK ===============================================================
REMARK water - chain_1: 0 0 0
REMARK water - chain_2: 0 0 0
REMARK water - chain_3: 0 0 0
REMARK water - chain_4: 0 0 0
REMARK water - chain_5: 0 0 0
REMARK water - chain_6: 0 0 0
REMARK water - chain_7: 0 0 0
REMARK water - chain_8: 0 0 0
REMARK water - chain_9: 0 0 0
REMARK ===============================================================
REMARK water - water: 0 0 0
REMARK ===============================================================
Is what I do still safe?
Best,
Mohammad