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ctk3b committed Jan 23, 2015
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InterMol
========
InterMol: a conversion tool for molecular dynamics simulations
==============================================================

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Conversion tool for molecular simulations.

We are currently in alpha testing phase, debugging Desmond<=>Gromacs<=>Lammps conversions.
We are currently in alpha testing phase, debugging Desmond<=>Gromacs<=>Lammps conversions.

To check out how it works, use the ````convert.py```` script found in the ````intermol```` directory:

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python convert.py --des_in validation/inputs/Desmond/UnitTest/frag_opls2001/frag_opls2001.cms --gromacs --odir test_output -e
````

Note that the program may not give the same ASCII output; the goal is to produce the same energy output, and there are frequently multiple ways to express the same molecular potential energy function using differently formatted files.
Note that the program may not give the same ASCII output; the goal is to
produce the same energy output, and there are frequently multiple ways to
express the same molecular potential energy function using differently
formatted files.

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