first of new QM geometries validated by Mogul
better QM method needed for planar N
adjusted F3S to match CCD
added IUM
removed OBS codes
restraints for top200
cryo challenge ligands
tidy before top200 (-PG4) commit
really is peptide-like
for show
small info changes
some detergents
ATP using mogul
1ehz restraints
flexible plane restraints
beta version of FES restraints from CSD
ure for ensemble example
new ligand
update_1.18
update
first draft of all the glycans
missing some
BAL
Beta peptide and disuphide radical links
unique tor labels
added beta=peptide linking CIF loops
corrected atom types for BME
updated new amino acid codes with better geometries
removed obsoleted
update for 1.15
added SEC
New standard AA restraints
added hh2 torsion
fixed some labels
added TOI
fixes a tardy problem
added two bonds
added a dimetal coordination
new metal cluster
added large cluster restraints
corrected
tidier and chiral SF4 restraints
created AQU restraints
created AQU restraints
added complete list of terminal PRO angles
added partial charges for qr.refine
more flexible chirals
only one available - 1st pass
Need a restraints file for isolated D
added GNP with v3 names and low pH analoq
adding new codes calculated using AM1
remove codes moved to GeoStd and obsoleted codes
need a copy of these files in GeoStd to run alone
need a copy of these files in GeoStd to run alone
need a copy of these files in GeoStd to run alone
specific side chain chiral
needed for Q|R
needed for Q|R
for Q|R
added entry with partial charges for Q|R
add partial charges
changed restrain values based on 0.9 data from ...
merged the two planar restraints at the end of ...
added neutron distances for DNA
updated FAD to v3 names
Experimental flip symmetric method in python
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
This is a D-peptide that has it's restraints au...
DTH is a D-peptide that has it's restraints aut...
added a number of automatically generate peptid...
Added many features, options and tests
changed the MOH restraints to reflect the v3 at...
CF-COH addition
small bug fix in SS cif mod
small adjustment to x-ray X-H NH3 terminii modi...
added neutron distances to RNA
restraints based on 4u9h
temp revert
moved NH2 term (not PRO) to GeoStd and added an...
corrected KCX
added edited FC6, KCX, RET restraints
moving UDP to GeoStd because of tardy failure a...
adjustments to the rotamer data generated by Br...
added an example of rotamer scope for nonstanda...
improved the UNK restraints & adjusted tests
added synonyms for HEM hydrogens
improved chi4 angles
better restraints for new 8000 library
match the chis
correcting the chi2 dihedral to match rotamer d...
moved SS to GeoStd