Ecosyste.ms: Issues

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GitHub / resal81/PyTopol issues and pull requests

#29 - ValueError: for atom type OT, 0 parameters found (expecting 1, found: [])

Issue - State: open - Opened by anitaknivedha about 7 years ago - 1 comment

#28 - ValueError: for atom type POT, 0 parameters found (expecting 1, found: [])

Issue - State: open - Opened by odraccix over 8 years ago - 1 comment

#27 - gromacs parser

Issue - State: closed - Opened by sanasaeed almost 9 years ago - 3 comments

#26 - Add packages recursively

Pull Request - State: closed - Opened by zonca over 9 years ago - 1 comment

#25 - Small bug in charmmpar.py

Issue - State: closed - Opened by SGenheden over 9 years ago - 1 comment

#24 - pytopol folder missing

Issue - State: closed - Opened by revthi over 10 years ago - 5 comments

#23 - ValueError: for atom type CC322, 0 parameters found (expecting 1, found: [])

Issue - State: open - Opened by krlitros87 over 10 years ago - 3 comments

#22 - SyntaxError in grotop.py?

Issue - State: closed - Opened by pcramos over 10 years ago - 5 comments

#21 - ImportError: No module named parsers

Issue - State: closed - Opened by revthi almost 11 years ago - 6 comments

#20 - Make py.test tests pass

Issue - State: closed - Opened by resal81 about 11 years ago

#19 - Print a warning if there are water molecules in the PSF file

Issue - State: open - Opened by resal81 about 11 years ago - 1 comment

#18 - Report RMSD instead of sum of the potential differences

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: bug

#17 - Reorganize README

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#16 - Implement a mechanism for checking if an updated version is available

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#15 - Reorganize the README and move some of the data to the wiki

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#14 - Add psf2pqr for PB calculations

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#13 - Add both single and double precision results for GROMACS

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#12 - Parse GROMACS topologies

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#11 - Create `posre.itp` file

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#10 - Setup test coverage, tox.ini and travis.yaml

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#9 - Check for duplicate dihedrals in the PSF files

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#8 - XPLOR-formatted PAR files

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#7 - CHARMM-formatted PSF files

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#6 - Overhaul the code for testing systems (e.g. POPC membrane) and provide more tests

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: enhancement

#5 - A better way for detecting the type of PSF files

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#4 - Generate stand-alone ITP files

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#3 - CHARMM stream files

Issue - State: closed - Opened by resal81 about 11 years ago - 1 comment
Labels: enhancement

#2 - SETTLE for water models

Issue - State: open - Opened by resal81 about 11 years ago
Labels: enhancement

#1 - Read NBFIX parameters

Issue - State: closed - Opened by resal81 about 11 years ago
Labels: bug