shirtsgroup InterMol issues

shirtsgroup / InterMol

Conversion tool for molecular simulations

MIT License

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issues

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

#398 Darker1095 opened 7 months ago
0
IndexError: list index out of range

#397 ghost opened 9 months ago
3
Fix: LAMMPS to Gromacs Conversion Issues

#396 Jeet-Majumdar opened 12 months ago
0
convert lammps to gromacs (error about dihedral)

#395 Springwonder opened 1 year ago
6
Converting Gromacs to LAMMPS: Unbound local error 'x_min' referenced before assignment

#394 Bellsthescientist opened 1 year ago
0
Gromacs to AMBER ligand conversion

#393 mmagithub opened 1 year ago
6
LAMMPS to Gromacs conversion errors

#392 MM2023-1401 opened 1 year ago
4
Add versioneer as a build-time dependency

#391 mattwthompson opened 1 year ago
0
Add long_description_content_type

#390 Gerardwx opened 1 year ago
1
Update package setup

#389 mattwthompson closed 1 year ago
1
SyntaxError: invalid syntax

#388 debanjansen48 opened 1 year ago
1
Lammps to Gromacs: Include Cvff Improper Style and OPLS dihedral

#387 Jeet-Majumdar closed 1 year ago
5
Update CI to use Python 3.8 through 3.10

#386 mattwthompson closed 1 year ago
0
issue with import intermol.gromacs .... SyntaxError

#385 kishantchem opened 2 years ago
1
Update convert.py

#384 devashishdas closed 2 years ago
2
Issue when converting from Desmond input to LAMMPS output

#383 dadrion opened 2 years ago
3
Dihedral error converting from Desmond to Gromacs

#382 gitkol opened 2 years ago
0
Problem to start Intermol

#381 kleflick opened 2 years ago
1
Import directly from six

#380 mattwthompson closed 2 years ago
0
Lammps parser fix

#379 orionarcher opened 2 years ago
12
Several bugs in Lammps IO

#378 orionarcher closed 2 years ago
4
Issue with parmed.utils.six

#377 samuele-giannini closed 2 years ago
5
Error Converting Gromacs to Lammps

#376 greigcs opened 3 years ago
0
Update collections imports for deprecations

#375 mattwthompson closed 2 years ago
0
Error in converting cms file of a ligand with pseudoatom

#374 amrhamedp opened 3 years ago
3
Add convert.py alias to $PATH

#373 mattwthompson closed 3 years ago
1
Error in converting cms to Gromacs topology

#372 Moh-Pou opened 3 years ago
1
Update setup-miniconda action, setup.py version

#371 mattwthompson closed 3 years ago
0
Add Python 3.8 and 3.9 to CI

#370 mattwthompson closed 1 year ago
2
Distribute on conda-forge

#369 mattwthompson closed 3 years ago
2
Units from GROMACS to LAMMPS

#368 moradza opened 3 years ago
1
Set up GitHub Actions CI

#367 mattwthompson closed 3 years ago
0
Update Python versions in CI

#366 mattwthompson closed 3 years ago
0
Conversion DESMOND--> AMBER

#365 icamps opened 3 years ago
5
Converting from Amber to LAMMPS with flexible water

#364 nickhine opened 3 years ago
6
Not sure how to convert a Gromacs trajectory file to Desmond trajectory file.

#363 mdbiology opened 4 years ago
2
Error converting amber file

#362 askusay closed 2 years ago
4
input files for testing the energy conservation between amber and gromacs

#361 xiki-tempula closed 4 years ago
5
IndexError: index 8 is out of bounds for axis 1 with size 8

#360 skblnw closed 4 years ago
3
Desmond to Prmtop

#359 amrhamedp opened 4 years ago
3
Bugfixes

#358 mrshirts closed 5 years ago
2
Tilt factors ignored when converting from GROMACS to LAMMPS

#357 nabraham47 closed 5 years ago
3
LJ Recip not included in Gromacs Energy Comparison

#356 nabraham47 closed 5 years ago
0
InterMol does not recognize coeff keywords in the lammps input files

#355 JoshuaSBrown opened 5 years ago
2
convert.py should be automatically added in the user path upon installation.

#354 micaela-matta closed 3 years ago
1
OpenMM to Gromacs by using InterMol

#353 nividic opened 5 years ago
3
UnboundLocalError: local variable 'npermol' referenced before assignment

#352 phenylazide opened 5 years ago
1
Desmond to gromacs nrexcl 0 warning

#351 sirishkaushik opened 5 years ago
0
InterMol unable to recognize when the molecule tag for each atom at least when converting to gromacs files

#350 JoshuaSBrown opened 5 years ago
3
Set coefficients to 0 if they were missing from input file, this is a…

#349 JoshuaSBrown opened 5 years ago
4