sbembenek18

Will do -- thanks!

Unfortunately, I am unable to generate a PQR for the ligand. I'm using the command: pdb2pqr30 --ff=PARSE --ligand=frag.mol2 frag.pdb out.pqr I actually have a pqr file that works with APBS...

I wanted to follow up on this and see if this issue has been resolved. thanks.

No worries. Thanks.

Following up on this. It doesn't seem to be simply a grid size issue as I just got the segmentation fault error for grid size of 65 and had to...

I am running the command as (per the attached file) --> similarity --format dx --scalar1 ref_mol_pymol-generated_65.dx --scalar2 ref_mol_pymol-generated_65.dx (Just a quick check against itself.) When the grid is 65 it...

Quick follow up in this: we're you able to re-produce the error?

OK. Thanks. Is there another way that you're quantitatively comparing the DX grids from APBS if not with the similarity tool?

Still new to APBS ... In my .in file I tried: 'write pot cub' and 'write pot cube' neither worked -- could you tell me the correct form? thanks, Scott...

Thanks very much for following up on this! Scott Bembenek, Founder, CEO, CSO Denovicon Therapeutics 1130 Wall St #558 La Jolla, CA 92037 On Mon, Mar 22, 2021 at 11:45...