My poltypejob using poltype2 on a ligand bonds to protein finished torsion. but stuck at
atomtypetoframedef,proteintypestoframedefforprmfile=GrabMultipoleFrameDefintions(poltype,key,boundaryatomidxs,ligidxtotypeidx,proidxtoprotype,modproidxs,ligidxtoproidx,prosideboundligidx,proboundidxtoprotype,mincorenumber,maxcorenumber) # for multipole frames on the boundary (on ligand side), we need to grab the original index frame definitions then convert to protein type number when appropriate, also need to consider atoms on other side of boundary (protein side), in modifiedresidues.py, and also line 695, in GrabMultipoleFrameDefintions
proidx=ligidxtoproidx[ligidx]
KeyError:17 in my nohup.out.
I've checked the charge on key_5 with the xyz file that already has protein and ligand together, and it has traceless charge, around 0.77, the ideal charge should be around 5.
Thanks for the help!
Hi everyone,
My poltypejob using poltype2 on a ligand bonds to protein finished torsion. but stuck at atomtypetoframedef,proteintypestoframedefforprmfile=GrabMultipoleFrameDefintions(poltype,key,boundaryatomidxs,ligidxtotypeidx,proidxtoprotype,modproidxs,ligidxtoproidx,prosideboundligidx,proboundidxtoprotype,mincorenumber,maxcorenumber) # for multipole frames on the boundary (on ligand side), we need to grab the original index frame definitions then convert to protein type number when appropriate, also need to consider atoms on other side of boundary (protein side), in modifiedresidues.py, and also line 695, in GrabMultipoleFrameDefintions proidx=ligidxtoproidx[ligidx] KeyError:17 in my nohup.out. I've checked the charge on key_5 with the xyz file that already has protein and ligand together, and it has traceless charge, around 0.77, the ideal charge should be around 5. Thanks for the help!