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Releases: Electrostatics/apbs-pdb2pqr
Releases · Electrostatics/apbs-pdb2pqr
APBS 3.0
APBS 3.0 CHANGELOG
These are notes for APBS version 3.0
- Binary releases may be found on GitHub and on SourceForge.
New Features
- Poisson-Boltzmann Analytical Method (PBAM, see Lotan & Head-Gordon) and Semi-Analytical Method (PBSAM, see Yap & Head-Gordon) integrated with APBS. PBSAM is currently only available in the Linux and OS X distributions.
- Tree-Code Accelerated Boundary Integral Poisson-Boltzmann Method (TABI-PB) integrated with APBS.(See Geng & Krasny)
- Examples are located with the APBS examples in the bem/, bem-pKa/, and bem-binding-energies/ folders
- Included NanoShaper alternative to MSMS.
- More information and documentation may be found in the Contributions section of the APBS-PDB2PQR website
- Added binary DX format support to the appropriate APBS tools.
- Test suite amended and expanded.
- Removed hard-coded limitation to number of grid points used to determine surface accessibility.
Known Bugs / Limitations
- PBSAM not building in windows due to C standard restrictions in the Microsoft compiler implementation.
Minor Updates
- PB(S)AM now requires the key work 'pos' for the term argument.
- PB(S)AM 'surf' keyword has been replaced with the 'usemesh' keyword.
- PB(S)AM 'salt' keyword has been replaced with the 'ion' keyword.
- PB(S)AM dynamics parameters are no longer accepted in the ELEC section.
- PB(S)AM now has only one type of ELEC method: pb(s)am_auto.
- PB(S)AM 'gridpts' keyword has been replaced with 'dime' keyword.
- PB(S)AM 'dx' and '3dmap' keywords are deprecated to use the 'write' one instead.
- BEM mesh keyword now requires method names instead of just integer values.
- GEOFLOW ELEC type has been change from 'geoflow-auto' to 'geoflow'.
- Fixed miscellaneous Windows build issues.
- Update the build configurations for the Pythons libraries.
Notes
- The following are included in APBS as Git submodules:
APBS 1.5.0
APBS 1.5 CHANGELOG
These are notes for APBS version 1.5
- Binary releases may be found on GitHub and on SourceForge.
New Features
- Poisson-Boltzmann Analytical Method (PBAM, see Lotan & Head-Gordon) and Semi-Analytical Method (PBSAM, see Yap & Head-Gordon) integrated with APBS. PBSAM is currently only available in the Linux and OS X distributions.
- Tree-Code Accelerated Boundary Integral Poisson-Boltzmann Method (TABI-PB) integrated with APBS.(See Geng & Krasny)
- Examples are located with the APBS examples in the bem/, bem-pKa/, and bem-binding-energies/ folders
- Included NanoShaper alternative to MSMS.
- More information and documentation may be found in the Contributions section of the APBS-PDB2PQR website
- Added binary DX format support to the appropriate APBS tools.
- Test suite amended and expanded.
- Removed hard-coded limitation to number of grid points used to determine surface accessibility.
Known Bugs / Limitations
- PBSAM not building in windows due to C standard restrictions in the Microsoft compiler implementation.
Bug Fixes
- Build an iAPBS build bug.
- Fixed miscellaneous Windows build issues.
- OS X bundle problem on El Capitan.
Notes
- The following are included in APBS as Git submodules:
- Geometric Flow (link)
- FETk (link)
- PBAM/PBSAM (link)
- TABI-PB (link)
- To build on Windows from source, the root CMakeLists.txt file needs to be modified by un-commenting out the lines after "#if building on Windows" and commenting out the corresponding lines above.
PDB2PQR 2.1.1
These are notes for the current version of PDB2PQR
Please see http://www.poissonboltzmann.org/pdb2pqr/release-history for the complete release history
NEW FEATURES
- Replaced the Monte Carlo method for generating titration curves with graph cut. See http://arxiv.org/abs/1507.07021
BUG FIXES
- Added a check before calculating pKas for large interactions energies.
CHANGES
- The networkx library is now required for pdb2pka.
KNOWN BUGS
- If more than one extension is run from the command line and one of the extensions modifies the protein data structure it could affect the output of the other extension. The only included extensions that exhibit this problem are resinter and newresinter.
- Running ligands and PDB2PKA at the same time is not currently supported.
- PDB2PKA currently leaks memory slowly. Small jobs will use about twice the normally required RAM (ie ~14 titratable residues will use 140MB). Big jobs will use about 5 times the normally required RAM ( 60 titratable residues will use 480MB ). We are working to fix this.
APBS-1.4.2.1
APBS 1.4.2.1 CHANGELOG
These are notes for APBS version 1.4.2.1.
- Binary releases may be found on
GitHub and
on SourceForge.
Changes from 1.4.2
- Actually included PB-AM binary, examples and documentation -- note that this is Linux and OS X only!
- Fixed Windows build so that it is not a Debug build, and ensured that no DLLs are missing
New Features
- Poisson-Boltzmann Semi-Analytical Method (PB-AM) packaged and built with APBS
- the binary is called
mpeand colocated with the apbs binary - documentation is with the APBS documentation, and called PBE_Manual_V1.docx
- examples are located with APBS examples in a pb-am directory
- the binary is called
- New Geometric flow API and improvements in speed (#235)
- Support for BinaryDX file format (#216)
- SOR solver added for mg-auto input file option
- DXMath improvements (#168, #216)
- Test suite improvements
- Example READMEs onverted to markdown and updated with latest results
Bug Fixes
- OpenMPI (mg-para) functionality restored (#190)
- Fixed parsing PQR files that contained records other than ATOM and HETATM (#77, #214)
- Geometric Flow boundary indexing bug fixed
- Build fixes:
- Out of source CMake builds are again working
- Python library may be built (#372)
- CentOS 5 binary builds for glibc compatibility
- Pull requests merged
- Removed irrelevant warning messages (#378)
Notes
The following packages are treated as submodules in APBS:
- Geometric Flow has been moved to it's own repository
- FETk has been cloned so that we have could effect updates
- PB-SAM lives here
Added chat feature for users. This can also be found from the support tab on http://www.poissonboltzmann.org/.
Known Bugs
- Travis CI Linux builds are breaking because Geometric Flow relies on C++11 and Travis boxen have an old GCC that doth not support C++11. This is also an issue for CentOS 5
- BEM is temprarily disabled due to build issues
- Geometric Flow build is currently broken on Windows using Visual Studio
APBS-1.4.2
APBS 1.4.2 CHANGELOG
These are notes for APBS version 1.4.2.
- Binary releases may be found on
GitHub and
on SourceForge.
New Features
- Poisson-Boltzmann Semi-Analytical Method (PB-SAM) packaged and built with APBS
- New Geometric flow API and improvements in speed (#235)
- Support for BinaryDX file format (#216)
- SOR solver added for mg-auto input file option
- DXMath improvements (#168, #216)
- Test suite improvements
- Example READMEs onverted to markdown and updated with latest results
Bug Fixes
- OpenMPI (mg-para) functionality restored (#190)
- Fixed parsing PQR files that contained records other than ATOM and HETATM (#77, #214)
- Geometric Flow boundary indexing bug fixed
- Build fixes:
- Out of source CMake builds are again working
- Python library may be built (#372)
- CentOS 5 binary builds for glibc compatibility
- Pull requests merged
- Removed irrelevant warning messages (#378)
Notes
The following packages are treated as submodules in APBS:
- Geometric Flow has been moved to it's own repository
- FETk has been cloned so that we have could effect updates
- PB-SAM lives here
Added chat feature for users. This can also be found from the support tab on http://www.poissonboltzmann.org/.
Known Bugs
- Travis CI Linux builds are breaking because Geometric Flow relies on C++11 and Travis boxen have an old GCC that doth not support C++11. This is also an issue for CentOS 5
- BEM is temprarily disabled due to build issues
- Geometric Flow build is currently broken on Windows using Visual Studio
PDB2PQR 2.1.0
Please see http://www.poissonboltzmann.org/pdb2pqr/release-history for the complete release history
Notable new features:
PDB2PKA as an alternative to PROPKA for calculating pH values used to protonate residues. This feature is EXPERIMENTAL. The libraries to make this feature available are included in the binary releases. They are NOT included in the source code and are not compiled with the rest of PDB2PQR.
Improved web interface.
NEW FEATURES
- Improved look of web interface
- Option to automatically drop water from pdb file before processing.
- Integration of PDB2PKA into PDB2PQR as an alternative to PROPKA.
- Support for compiling with VS2008 in Windows.
- Option to build with debug headers.
- PDB2PKA now detects and reports non Henderson-Hasselbalch behavior.
- PDB2PKA can be instructed whether or not to start from scratch with --pdb2pka-resume
- Can now specify output directory for PDB2PKA.
- Improved error regarding backbone in some cases.
- Changed time format on querystatus page
- Improved error catching on web interface.
BUG FIXES
- Fixed executable name when creating binaries for Unix based operating systems.
- Fixed potential crash when using --clean with extensions.
- Fixed MAXATOMS display on server home page.
- PDB2PKA now mostly respects the --verbose setting.
- Fixed how hydrogens are added by PDB2PKA for state changes in some cases.
- Fixed psize error check.
- Will now build properly without ligand support if numpy is not installed.
- Removed old automake build files from all tests ported to scons.
- Fixed broken opal backend.
CHANGES
- Command line interface to PROPKA changed to accommodate PDB2PKA. PROPKA is now used with --ph-calc-method=propka. --with-ph now defaults to 7.0 and is only required if a different pH value is required.
- --ph-calc-method to select optional method to calculate pH values used to protonate titratable residues. Possible options are "propka" and "pdb2pka".
- Dropped support for compilation with mingw. Building on Windows now requires VS 2008 installed in the default location.
- Updated included Scons to 2.3.3
- PDB2PKA can now be run directly (not integrated in PDB2PQR) with pka.py. Arguments are
PDB fileandOutput directory. - No longer providing 32-bit binary builds. PDB2PKA support is too memory intensive to make this practical in many cases.
KNOWN BUGS
- If more than one extension is run from the command line and one of the extensions modifies the protein data structure it could affect the output of the other extension. The only included extensions that exhibit this problem are resinter and newresinter.
- Running ligands and PDB2PKA at the same time is not currently supported.
- PDB2PKA currently leaks memory slowly. Small jobs will use about twice the normally required RAM (ie ~14 titratable residues will use 140MB). Big jobs will use about 5 times the normally required RAM ( 60 titratable residues will use 480MB ). We are working to fix this.
PDB2PQR 2.0.0
Please see http://www.poissonboltzmann.org/pdb2pqr/release-history for the complete release history
Notable new features:
PDB2PKA as an alternative to PROPKA for calculating pH values used to protonate residues. This feature is EXPERIMENTAL. The libraries to make this feature available are included in the binary releases. They are NOT included in the source code and are not compiled with the rest of PDB2PQR.
Improved web interface.
NEW FEATURES
- Improved look of web interface
- Option to automatically drop water from pdb file before processing.
- Integration of PDB2PKA into PDB2PQR as an alternative to PROPKA.
- Support for compiling with VS2008 in Windows.
- Option to build with debug headers.
- PDB2PKA now detects and reports non Henderson-Hasselbalch behavior.
- PDB2PKA can be instructed whether or not to start from scratch with --pdb2pka-resume
- Can now specify output directory for PDB2PKA.
- Improved error regarding backbone in some cases.
- Changed time format on querystatus page
- Improved error catching on web interface.
BUG FIXES
- Fixed executable name when creating binaries for Unix based operating systems.
- Fixed potential crash when using --clean with extensions.
- Fixed MAXATOMS display on server home page.
- PDB2PKA now mostly respects the --verbose setting.
- Fixed how hydrogens are added by PDB2PKA for state changes in some cases.
- Fixed psize error check.
- Will now build properly without ligand support if numpy is not installed.
- Removed old automake build files from all tests ported to scons.
- Fixed broken opal backend.
CHANGES
- Command line interface to PROPKA changed to accommodate PDB2PKA. PROPKA is now used with --ph-calc-method=propka. --with-ph now defaults to 7.0 and is only required if a different pH value is required.
- --ph-calc-method to select optional method to calculate pH values used to protonate titratable residues. Possible options are "propka" and "pdb2pka".
- Dropped support for compilation with mingw. Building on Windows now requires VS 2008 installed in the default location.
- Updated included Scons to 2.3.3
- PDB2PKA can now be run directly (not integrated in PDB2PQR) with pka.py. Arguments are
PDB fileandOutput directory. - No longer providing 32-bit binary builds. PDB2PKA support is too memory intensive to make this practical in many cases.
KNOWN BUGS
- If more than one extension is run from the command line and one of the extensions modifies the protein data structure it could affect the output of the other extension. The only included extensions that exhibit this problem are resinter and newresinter.
- Running ligands and PDB2PKA at the same time is not currently supported.
- PDB2PKA currently leaks memory slowly. Small jobs will use about twice the normally required RAM (ie ~14 titratable residues will use 140MB). Big jobs will use about 5 times the normally required RAM ( 60 titratable residues will use 480MB ). We are working to fix this.
PDB2PQR 1.9.0
PDB2PQR 1.9.0
Notable new features:
Binary builds.
Binary builds do not require python or numpy be installed to use. Everything needed to run PDB2PQR is included. Just unpack and use.
OSX binaries require OSX 10.6 or newer. The OSX binary is 64-bit.
Linux binaries require CentOS 6 or newer and have been tested on Ubuntu 12.04 LTS and Linux Mint 13. If you are running 64-bit Linux use the 64-bit libraries. In some cases the needed 32-bit system libraries will not be installed on a 64-bit system.
Windows binaries are 32 bit and were built and tested on Windows 7 64-bit but should work on Windows XP, Vista, and 8 both 32 and 64-bit systems.
Windows support
PDB2PQR can now be compiled and run on Windows using MinGW32. See http://mingw.org/ for details.
Compilation with Scons
PDB2PQR now uses Scons for compilations. With this comes improved automated testing.
Please see http://www.poissonboltzmann.org/pdb2pqr/release-history for the complete release history
NEW FEATURES
- A ligand file with duplicate atoms will cause pdb2pqr to stop instead of issue a warning. Trust us, this is a feature, not a bug!
- Improved error reporting.
- Added support for reference command line option for PROPKA.
- Added newresinter plugin to provide alternate methods for calculating interaction energies between residues.
- Mol2 file handling is now case insensitive with atom names.
- PROPKA with a pH of 7 is now specified by default on the web service.
- Compilation is now done with scons.
- Verbose output now includes information on all patches applied during a run.
- Added stderr and stdout to web error page.
- Added warning to water optimization when other water is ignored.
- Command line used to generate a pqr is now duplicated in the comments of the output.
- Added support for NUMMDL in parser.
- Added complete commandline feature test. Use complete-test target.
- Added propka support for phosphorous sp3. - Thanks to Dr. Stefan Henrich
- Added a PyInstaller spec file. Standalone pdb2pqr builds are now possible.
BUG FIXES
- Rolled back change that prevented plugins from interfering with each other. Large proteins would cause a stack overflow when trying to do a deep copy.
- Updated INSTALL file to reflect no more need for Fortran.
- Fixed apbs input file to match what web interface produces.
- Fixed user specified mobile ion species not being passed to apbs input file.
- Removed ambiguous A, ADE, C, CYT, G, GUA, T, THY, U, URA as possible residue names.
- Removed eval from pdb parsing routines.
- Updated web links to refer to http://www.poissonboltzmann.org where appropriate.
- Fixed hbond extension output to include insertion code in residue name.
- Fixed debumping routines not including water in their checks. Fixes bad debump of ASN B 20 in 1gm9 when run with pH 7.0.
- Fixed debumping failing to use best angle for a specific dihedral angle when no tested angles are without conflict.
- Fixed debumping using asymmetrical cutoffs and too large cutoffs in many checks involving hydrogen.
- Fixed debumping accumulating rounding error while checking angles.
- Fixed inconsistencies in pdb parsing. - Thanks to Dr. Stefan Henrich
- Fixed problems with propka handling of aromatic carbon/nitrogen. - Thanks to Dr. Stefan Henrich
- Fixed case where certain apbs compile options would break web visualization.
- Fixed improper handling of paths with a '.' or filenames with more than one '.' in them.
CHANGES
- Removed numpy from contrib. The user is expected to have numpy installed and available to python at configuration.
- Support for numeric dropped.
KNOWN BUGS
- If more than one extension is run from the command line and one of the extensions modifies the protein data structure it could affect the output of the other extension. The only included extensions that exhibit this problem are resinter and newresinter.