Dear 3D-RISM users,
AmberTools 1.5 bugfix.21 has just been posted that includes a fix for excess chemical potential polar/apolar decomposition in 3D-RISM calculations. Previously, solute charges were erroneously replaced before thermodynamic quantities were calculated.
Also included in the patch are fixes for minor bugs in 3D- and 1D-rism calculations:
-rism3d.snglpnt: enabled the --noasympcorr flag
-rism1d: fixed memory allocation bug. Crashes would occur when site multiplicities larger than the number of site types were present.
-rism1d: fixed floating point overflow for very large grids.
-All RISM programs: fixed memory counter for logical and character memory
Tyler
________________________________________________________________
Tyler Luchko
Postdoctoral Associate
Case Group
BioMaPS Institute
Rutgers University
Piscataway, New Jersey
tluchko.rutgers.edu
732-445-0334
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Received on Tue Oct 11 2011 - 12:00:04 PDT
