Lightweight Object Oriented Structure analysis library
LOOS is not intended to be an all-encompassing library and it is primarily geared towards reading data in and processing it rather than writing multiple formats.
While a number of useful tools are also included in LOOS, the goal of LOOS is to facillitate tools that you write, not duplicate the functionality of CHARMM, ptraj, or GROMACS
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What's New in This Release:
- This release addresses a number of bugs and includes a few improvements and new tools.
- The bugs include ones in gmxdump2pdb.pl where hybrid-36 encoding was used where it shouldn't have been, and problems handling cases with more topology segments than molecular segments (as can happen with bilayer systems).
- A bug in serial-selection was addressed that caused the output to be interleaved by molecule rather than contiguous.
- We have seen some cases where DCD trajectories could have 0 frames listed in the DCD header, yet the trajectory has many frames. Instantiating the DCD (or pTraj) for these trajectories would cause LOOS to throw an exception.