The first thing you want to do when debugging hydrogens in refmac5 is to
make sure it outputs whatever it was doing:
MAKE HOUT Y
This is not the default. Normally, refmac will take a PDB file without
any hydrogens in it, quietly add them before doing refinement, and then
delete them before
Yes - I am having problems with hydrogens in REFMAC recently - has
something changed?
My problem is this: Build a rough model for some residues into a lousy map.
(R ~ 32% etc..)
I know it is rough with clashes and bad geometry but trust refinement to
improve things a bit..
However if the run
Hi Fellows,
for an experiment, I am running 0.9 A data with unrestrained Refmac (yes I
know should/could use SHELXL, but let's drop that for now).
When I select 'ignore even if present in file' in a PDB that has hydrogens,
I get the identical results than with 'use if present' or 'generate
