- Please cite: Callenberg, K.M., Choudhary, O.P., De Forest, G., Gohara, D., Baker, N., Grabe, M. (2010). APBSmem: A graphical interface for electrostatics calculations at the membrane. PLoS ONE 5(9): e12722
APBS: Required to use APBSmem
APBSmem version 2.0.1 released - Jun 17 2015
- Bug fix release.
- Operations involving pdb2pqr (charge assignment, forcefield
changes and pdb conversions) should work now if apbsmem was
called from outside apbsmem directory as such:
java -jar path/to/apbsmem.jar
APBSmem version 2.0 released - Jan 26 2015
APBSmem has now been upgraded to handle many other types of calculations
- NEW FEATURES
- PDB2PQR has been integrated into APBSmem. This allows the user to
convert a PDB file to PQR file, alter protonation states and change
forcefield parameters from within APBSmem
- Delta-pKa button has been added to calculate the membrane induced
pKa shift of a residue sidechain
- Ligand salvation energy has been added as new calculation type
(ligand must be provided as a mol2 file when converting a pdb to
a pqr file)
- Representations menu allows the user to change the molecule
representation from the default ball-and-stick representation to
new cartoon representations color coded by side chain protonation
state or protein solvation energy
- Nonpolar energy is now calculated with protein solvation and gating
charge calculations (Michael Sanner’s MSMS program must be installed
for this function)
Different NP models can be selected from the NP models menu. All NP
models are based the change in solvent accessible surface area, but
these models allow the user to select whether or not to include atoms
in the head group region as solvent excluded.
- Flooding algorithm to draw the membrane around the protein. By using
a flood fill method, the membrane will not be drawn in regions separate
from the bulk membrane area (such as aqueous pores and cavities). This
feature was recently developed and has some limitations. Ensure that
the final focus volume encompasses the protein in the x-y plane, and
make sure that the grid dimensions and lengths are equal in the x y
and z directions.
- REQUIRED SOFTWARE
- APBS 1.4.1, the previous version does not work when the boundary
condition in APBSmem set to "Membrane potential"
- MSMS (optional). Used to calculate solvent accessible surface areas
for non polar energy calculations. APBSmem will just calculate
electrostatic energies if MSMS is not included.
- Python 2.7 (optional). Used to run PDB2PQR for PQR creation/modifications.
- Numpy 1.9 (optional). Used by PDB2PQR to assign parameters to ligands.
- KNOWN ISSUES
- Ligand option during pdb setup will fail if APBSmem is opened by double
clicking the icon. Open apbsmem from command line when using ligands.
(java -jar )
- MSMS will sometimes fail when calculating non polar energy when the
flooding algorithm is used. This can sometimes be fixed by slightly
changing the grid length for the final focus volume.
- Larger grid dimensions (>129) will cause java to run out of memory
open apbsmem from terminal with extra memory allocation when using
large grid dimensions. (java -Xms512m -Xmx512m -jar apbsmem.jar)
Aug 2014 Update: APBSmem gating charge calculations work once again with the newest APBS release: apbs 1.4.1. Pre-1.4 versions are no longer needed.
APBSmem version 1.13 released Nov 06 2013
- Version 1.13 is now available. Download APBSmem v1.13.
- APBSmem can now be run in batch mode from the command line or from script: Providing an input file and output directory will cause APBSmem to perform the calculation and exit.
- Usage: java -jar apbsmem.jar <input-file> <output-directory>
- Warning: Gating charge calculations and other calculations with the boundary condition in APBSmem set to "Membrane potential", (or in APBS with the boundary condition set as "bcfl mem",) will not work with APBS 1.4 due to a bug in APBS. Download an older APBS for gating charge calculations. Bugged APBS versions will report the following error somewhere (not necessarily at the end) in the output file: VASSERT: ASSERTION FAILURE! filename /Users/d3x874/apbs/src/generic/vpbe.c, line 200, (thee->param2Flag)
- Version 1.12.
- Fixes a bug in gating charge calculations introduced in version 1.10. The membrane potential was not being applied. Please upgrade if you perform gating charge calculations.
- Additionally, during a run, the progress bar should accurately reflect the amount of work remaining.
- Version 1.11.3, a bug-fix release.
- Fixes a problem which could cause APBSmem to hang for a couple minutes at startup before the GUI appears.
- Version 1.11.2, a bug-fix release.
- Temporary fix for numerous internationalization bugs: The locale is forced to US for now. This should prevent many errors seen in locales which use a comma (,) for the decimal mark. Correct internationalization support should be available in a future release.
- Version 1.11.1, a bug-fix release.
- Fixed a bug with version 1.11 which caused incorrect results when using the "Step Ion" feature.
- Note to international users: If in your locale a comma is used to indicate the fractional part of a number, (e.g.: 1/2 = 0,5) you may need to use version 1.10. Version 1.11 introduced an internationalization bug which we are working to fix.
- Version 1.11
- The current version adds improved support for protein rotations and translations, some UI tweaks and some warnings to insure that user input is sensical.
- Version 1.10 added two tools for ion solvation calculations:
- Menu item Ion -> Create Ion. After specifing a protein (i.e. PQR file 1), you can use the Create Ion tool to place an ion in the system. This will allow you to quickly create or edit the location of an ion for PQR file 2 without writing your own PQR files.
- Menu item Ion -> Step Ion. After specifing a protein for PQR file 1 and an ion for PQR file 2 (by browsing or by creating a ion with the Create Ion tool) you can use the Step Ion tool to run a series of ion solvation calculations, stepping the ion over a number of locations.
- Version 1.09 added a number of tools under the Orient menu which can be used to display and alter the orientation of the protein in PQR file 1:
- Toggle display of the coordinate axes of the membrane or the protein.
- Rotate and center the protein.
- Auto-orient the protein. Auto-orientation is very simplistic and can only work highly symmetric proteins at the moment. It simply aligns the (unweighted) principal axes of the molecule to the membrane axes.