Activity for Nigel W Moriarty
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Nigel W Moriarty committed [r228]
first of new QM geometries validated by Mogul
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better QM method needed for planar N
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adjusted F3S to match CCD
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added IUM
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removed OBS codes
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restraints for top200
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cryo challenge ligands
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tidy before top200 (-PG4) commit
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really is peptide-like
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for show
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small info changes
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some detergents
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ATP using mogul
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1ehz restraints
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flexible plane restraints
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beta version of FES restraints from CSD
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ure for ensemble example
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new ligand
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update_1.18
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update
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first draft of all the glycans
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missing some
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BAL
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Beta peptide and disuphide radical links
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unique tor labels
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added beta=peptide linking CIF loops
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corrected atom types for BME
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updated new amino acid codes with better geometries
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removed obsoleted
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update for 1.15
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added SEC
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New standard AA restraints
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added hh2 torsion
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fixed some labels
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added TOI
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fixes a tardy problem
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added two bonds
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added a dimetal coordination
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new metal cluster
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added large cluster restraints
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corrected
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tidier and chiral SF4 restraints
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created AQU restraints
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created AQU restraints
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added complete list of terminal PRO angles
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added partial charges for qr.refine
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more flexible chirals
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only one available - 1st pass
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Need a restraints file for isolated D
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added GNP with v3 names and low pH analoq
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adding new codes calculated using AM1
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remove codes moved to GeoStd and obsoleted codes
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need a copy of these files in GeoStd to run alone
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need a copy of these files in GeoStd to run alone
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need a copy of these files in GeoStd to run alone
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specific side chain chiral
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needed for Q|R
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needed for Q|R
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for Q|R
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added entry with partial charges for Q|R
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add partial charges
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glyco linking test
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small bug fix and now the test...
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small bug fix
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changed restrain values based on 0.9 data from ...
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merged the two planar restraints at the end of ...
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better caption for phil param
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added some Glyco chiral values
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updated CDL for exterme esd
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ensured a maximum on CDL esd - needs more work
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more specific Amber output
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move external program scripts to one place in t...
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clean clutter
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moved perigee to mmtbx for upgrades
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moved perigee to mmtbx for upgrades
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flip_sym bug fix and test update
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clean_clutter
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turning RuntimeError into Sorry.
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clean clutter
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fix of incomplete residues bug in flip symmetri...
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amber now stops 2
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amber now stops
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amber not stopping syntax
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amber not stopping
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sort_atoms may not be required for amber
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removed md_engine option
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catch and raise Sorry on linking problem from 470d
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DivCon interface builder syntax error!
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DivCon interface builder
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Clashscore failures due to empty PROBE results ...
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small adjustment for OS specific results
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fixed a bug in flip_symmetric_amino_acids
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tidy...
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more Amber changes for buildbot
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