geostd Activity
Brought to you by:
nwmoriarty
Activity for geostd
-
Nigel W Moriarty committed [r228]
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
-
geostd released /README.rst
-
-
-
-
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
1 >
