shirtsgroup/InterMol

Issues

• IndexError: list index out of range

  #397 opened a year ago
  3

• Desmond to GMX

  #341 opened 7 years ago by billy-noonan
  4

• Conversion of 'cosine/periodic' bond angles in lammps input files is not supported

  #398 opened 9 months ago by Darker1095
  0

• convert lammps to gromacs (error about dihedral)

  #395 opened a year ago by Springwonder
  6

• Converting Gromacs to LAMMPS: Unbound local error 'x_min' referenced before assignment

  #394 opened a year ago by Bellsthescientist
  0

• InterMol does not recognize coeff keywords in the lammps input files

  #355 opened 6 years ago by JoshuaSBrown
  2

• Problem to start Intermol

  #381 opened 3 years ago by kleflick
  1

• Gromacs to AMBER ligand conversion

  #393 opened a year ago by mmagithub
  6

• LAMMPS to Gromacs conversion errors

  #392 opened 2 years ago by MM2023-1401
  4

• SyntaxError: invalid syntax

  #388 opened 2 years ago by debanjansen48
  1

• issue with import intermol.gromacs .... SyntaxError

  #385 opened 2 years ago by kishantchem
  1

• Several bugs in Lammps IO

  #378 opened 3 years ago by orionarcher
  4

• lammps file.data to gromacs files error: intermol.exceptions.UnimplementedSetting: ['pair_style', 'none'] has not yet been implemented in InterMol for LAMMPS.

  #345 opened 6 years ago by ananvodo
  6

• Issue when converting from Desmond input to LAMMPS output

  #383 opened 3 years ago by dadrion
  3

• Dihedral error converting from Desmond to Gromacs

  #382 opened 3 years ago by gitkol
  0

• Error converting amber file

  #362 opened 3 years ago by askusay
  4

• Desmond conversion

  #344 opened 6 years ago by tjgdamen
  6

• Error in converting cms to Gromacs topology

  #372 opened 4 years ago by Moh-Pou
  1

• Issue with parmed.utils.six

  #377 opened 3 years ago by samuele-giannini
  5

• Desmond to Prmtop

  #359 opened 5 years ago by amrhamedp
  3

• Error Converting Gromacs to Lammps

  #376 opened 4 years ago by greigcs
  0

• Error in converting cms file of a ligand with pseudoatom

  #374 opened 4 years ago by amrhamedp
  3

• convert.py should be automatically added in the user path upon installation.

  #354 opened 4 years ago by micaela-matta
  1

• Distribute on conda-forge

  #369 opened 4 years ago by mattwthompson
  2

• Units from GROMACS to LAMMPS

  #368 opened 4 years ago by moradza
  1

• Conversion DESMOND--> AMBER

  #365 opened 4 years ago by icamps
  5

• Converting from Amber to LAMMPS with flexible water

  #364 opened 4 years ago by nickhine
  6

• Not sure how to convert a Gromacs trajectory file to Desmond trajectory file.

  #363 opened 4 years ago by mdbiology
  2

• input files for testing the energy conservation between amber and gromacs

  #361 opened 5 years ago by xiki-tempula
  5

• IndexError: index 8 is out of bounds for axis 1 with size 8

  #360 opened 5 years ago by skblnw
  3

• LJ Recip not included in Gromacs Energy Comparison

  #356 opened 5 years ago by nabraham47
  0

• Tilt factors ignored when converting from GROMACS to LAMMPS

  #357 opened 5 years ago by nabraham47
  3

• Amber to Desmond

  #332 opened 6 years ago by yiannisgaldadas
  4

• OpenMM to Gromacs by using InterMol

  #353 opened 6 years ago by nividic
  3

• UnboundLocalError: local variable 'npermol' referenced before assignment

  #352 opened 6 years ago by phenylazide
  1

• Desmond to gromacs nrexcl 0 warning

  #351 opened 6 years ago by sirishkaushik
  0

• InterMol unable to recognize when the molecule tag for each atom at least when converting to gromacs files

  #350 opened 6 years ago by JoshuaSBrown
  3

• Reading Lammps data files (Number of Dihedral Coefficients gives errors)

  #348 opened 6 years ago by JoshuaSBrown
  3

• Bug - in lammps parser caused from using a dict

  #346 opened 6 years ago by JoshuaSBrown
  6

• sum_parameters?

  #336 opened 7 years ago by mrshirts
  4

• DLPOLY maybe?

  #343 opened 7 years ago by sperezconesa
  1

• Possible bug in GMX2LAMMPS energy evaluation with waters.

  #342 opened 7 years ago by sperezconesa
  1

• Issues with installing InterMol

  #340 opened 7 years ago by yinglongmiao
  19

• Desmond to gromacs conversion failing to parse quoted string

  #337 opened 7 years ago by sup27606
  15

• Removing time bottlenecks for Desmond parsing

  #339 opened 7 years ago by mrshirts
  6

• Desmond to gromacs

  #333 opened 7 years ago by Dileepvijayan
  2

• Conversion from Desmond cms to Gromacs

  #330 opened 7 years ago by yingyang90
  11

• Lammps errors with default parameters

  #331 opened 7 years ago by mrshirts
  0

• Add an option to specify the output units

  #329 opened 7 years ago by maaren
  2

• Handle comparison of inputs of Amber files without box size

  #327 opened 7 years ago by mrshirts
  0