Welcome to the HECBioSim download repository, you will find tools and software that we make available here. If you would your software/tool/script to be distributed here, then please get in touch and we can arrange for you to made a contributor.

 

archive.png cpptraj mod for AmberTools 13

(0 votes)

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The cpptraj routines, a brief description can be found here. Users with questions or requiring support with this should contact Hannes Loeffler This email address is being protected from spambots. You need JavaScript enabled to view it. 

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478
1.01 MB

 

 

archive.png FESetup 1.2

(19 votes)

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A tool to automate setup for alchemical relative free energy simulations with Molecular Dynamics and Monte Carlo, and a tool for general simulation setup like equilibration.

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1,226
91.3 MB
GNU/GPL external

 

 

longbow.png Longbow v1.4.0 UPDATED

(13 votes)

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Longbow is our remote job submission and management tool. Longbow is designed to work out of the box for biomolecular simulation packages (AMBER, CHARMM, GROMACS, LAMMPS, NAMD) on HPC's that operate on LSF, PBS, SGE or SLURM schedulers. Longbow is not limited to these packages alone, an interface is provided to allow users to extend Longbow to work with other schedulers/software packages.

This package is intended for users that chose to not install via the pip installer.

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1,135
76.23 KB
GNU/GPL external

 

 

longbow.png Longbow - Examples v1.4.x UPDATED

(4 votes)

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This download contains the examples for the Longbow job management tool. This package is intended for users that opted not to download the examples using the command:

 

% longbow --examples 

 

but preferred to get a copy manually.

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1,040
18.51 MB
GNU/GPL external

 

 

archive.png ptraj mod for AmberTools 13

(0 votes)

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Extension for ptraj to include some useful new routines. More information about this download can be found here. There is also a brief description of how to compile it into AmberTools at the aforementioned link. 

For more support or more information about this software please contact Hannes Loeffler This email address is being protected from spambots. You need JavaScript enabled to view it.

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517
413.67 KB