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About pmx: Automated protein structure and topology generation for alchemical perturbations
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0
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1549
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June 10, 2016
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Pmx and protein structure water molecules
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2
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59
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May 24, 2024
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Challenges in Reproducing ddG Estimation Results for 1STN
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27
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310
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April 19, 2024
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Error in AtomMapping with more than 100 atoms
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2
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67
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April 4, 2024
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Pmx error pmx mutate -f protein.pdb -o mutant.pdb
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1
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150
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March 6, 2024
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'ligandHybrid' ERROR: fitting mol2 on mol1 failed
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4
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142
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February 21, 2024
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LINCS constraints all bonds to h-bonds only
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7
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129
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February 16, 2024
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Error with 'make_hybrid.py' Using CGenFF
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4
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130
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February 12, 2024
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Issue with pdb2gmx and charm36mut forcefield: Undefined Atom Type "OH"
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4
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241
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December 7, 2023
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Make_hybrid.py list index out of range error
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14
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1093
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December 4, 2023
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Questions on Non-equilibrium TI Phase with Slurm Scheduler in 'AZtutorial.py' Script
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2
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177
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December 4, 2023
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Error using mutate.py with charmm FF
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3
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160
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December 1, 2023
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Mutation involving two proteins
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2
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133
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November 29, 2023
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Performing Non-equilibrium Alchemical Transformations with Multiple Mutations
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3
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155
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November 24, 2023
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Please help me understand these values from the tutorial
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4
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146
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November 23, 2023
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Theoretical question about 'one box two systems'
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4
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137
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November 22, 2023
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PMX protein mutation tutorial
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6
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230
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November 10, 2023
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Different masses of dummy atoms in webserver pmx and standalone pmx
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1
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200
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October 31, 2023
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The use of GAFF1 vs GAFF2 with the pmx ff99SB*-ILDN forcefield
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2
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145
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October 25, 2023
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Pmx webserver is not running
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1
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132
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October 18, 2023
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Help Needed with Protein-Ligand Topology in pmx Tutorial
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4
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275
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October 13, 2023
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Problem with installing with Python2
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10
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442
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October 13, 2023
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Pmx ligandHybrid list index out of range error
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4
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383
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July 19, 2023
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Absolute Binding Free Energy with pmx
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5
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432
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May 24, 2023
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PMX user survey
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0
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215
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May 23, 2023
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PMX tutorial free energy sign
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1
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238
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May 11, 2023
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Pmx: possibility to run only once the dynamics of state A for A->B and A->C transformations + small question on the sign of dG
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5
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252
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May 1, 2023
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Is the pmx server running?
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2
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210
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April 17, 2023
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PMX repeatability is very poor
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8
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285
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April 4, 2023
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Janssen Ligand tutorial: why no -H2Hpolar flag in atoms_to_morph.py?
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1
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262
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March 22, 2023
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