openmm/openmmforcefields

Issues

• Support more platforms

  #258 opened 2 years ago
  15

• Trying to use GAFF. How do I generate a SMILES code so I can create the molecule?

  #257 opened 2 years ago
  9

• No module named 'openff.units'

  #256 opened 2 years ago
  8

• If possible, how to output the generated GAFF parameters in .xml format?

  #255 opened 2 years ago
  11

• Loading .off and .frcmod files

  #254 opened 2 years ago
  0

• MonteCarloBarostat is added to non-periodic systems if `barostat` is specified to SystemGenerator

  #252 opened 2 years ago
  0

• How can I convert charmm interface FF to openmm xml?

  #251 opened 2 years ago
  1

• OpenEye license expired

  #249 opened 2 years ago
  1

• Support custom openmm forces

  #247 opened 2 years ago
  6

• [Enhancement] Add options to EspalomaTemplateGenerator to deploy different espaloma models

  #245 opened a year ago
  0

• << OpenMM forcefield for organic/inorganic systems >>

  #241 opened 2 years ago
  4

• AttributeError: 'Atom' object has no attribute 'element'

  #233 opened 2 years ago
  9

• Trouble creating RNA system with espaloma

  #228 opened 2 years ago
  3

• Use parameterized small molecules in a complex

  #224 opened 2 years ago
  1

• No template found for residue 1 (MOH)

  #222 opened 2 years ago
  3

• Add test branch for latest preview of OpenFF toolkit

  #221 opened 2 years ago
  1

• Errant percentage sign in string stops parmchk2 from running successfully on some Windows machines

  #216 opened 2 years ago
  0

• parmchk2 fails to run if openmmforcefields is installed somewhere with spaces in the path

  #215 opened 2 years ago
  2

• Recursive exception makes it very difficult to read acdoctor error message on Windows

  #214 opened 2 years ago
  0

• SMIRNOFFTemplateGenerator cache database table name should be file name not file path

  #211 opened 2 years ago
  0

• Atom typing always uses GAFF even when GAFF2 specified

  #210 opened 2 years ago
  2

• Using CHARMM36 leads to `ValueError: Found multiple NonbondedForce tags with different 1-4 scales`

  #209 opened 2 years ago
  2

• Add `allow_nonintegral_charges` optional argument to enable user-provided nonintegral charges

  #207 opened 2 years ago
  0

• carboxylate modeling problem

  #206 opened 3 years ago
  1

• No module named Openforcefield

  #205 opened 2 years ago
  4

• Exception: Relative force deviation for [H]C(=O)[H]

  #204 opened 2 years ago
  1

• Some parameters missing from phosaa14SB.xml

  #203 opened 3 years ago
  0

• Noisy debug prints at INFO logging level

  #200 opened 3 years ago
  1

• Both small molecule parameter generation method in official openmm document section 3.6.3 are not working

  #193 opened 3 years ago
  1

• Update to July 2021 CHARMM c36 force field

  #190 opened 3 years ago
  1

• implicit solvent with small molecules?

  #188 opened 3 years ago
  2

• File locking for molecule cache to prevent corruption

  #187 opened 3 years ago
  1

• how to generate FF12MC forcefield ?

  #186 opened 3 years ago
  0

• Enable option to increase hydrogen masses without subtracting from heavy atom

  #185 opened 3 years ago
  1

• Could we pull molecule identities from the PDB Chemical Component Dictionary if they are not found?

  #183 opened 3 years ago
  0

• Add support for espaloma small molecule parameters

  #181 opened 2 years ago
  0

• Cutting 0.10.0 release to support OpenMM 7.6

  #178 opened 3 years ago
  2

• GLYCAM PR now causing failures

  #176 opened 3 years ago
  1

• Molecule Object Automatically Adds Hydrogens to Neturalize Charge

  #175 opened 3 years ago
  5

• Update OpenEye CI license key

  #174 opened 3 years ago
  1

• Tests failing on OpenMM 7.6

  #172 opened 3 years ago
  0

• Failure to load charmm35_nowaters.xml in OpenMM 7.5 due to excessive memory use

  #170 opened 3 years ago
  4

• gaff2 xml is not right

  #165 opened 3 years ago
  1

• Loading charmm35_nowaters.xml uses >12GB of memory and takes >10 min to run

  #164 opened 3 years ago
  6

• I cannot install openmmforcefields through conda in Windows10 environment

  #163 opened 3 years ago
  0

• Add padding to prevent naked charges

  #162 opened 3 years ago
  1

• ValueError: No template found for residue 1 (DC)

  #161 opened 3 years ago
  8

• Unable to install openmmforcefields on windows 10 ; UnsatisfiableError: The following specifications were found to be incompatible with each other

  #157 opened 4 years ago
  5

• Disable travis CI

  #154 opened 4 years ago
  1

• ValueError: No template found for residue 165 (BNZ). The set of atoms is similar to HID, but it is missing 11 atoms.

  #152 opened 4 years ago
  6