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ctk3b committed Jan 26, 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 ````testing```` directory:
To check out how it works, use the ````convert.py```` script found in the ````intermol```` directory:

````
$ python convert.py -h
usage: convert.py [-h] [--des_in file] [--gro_in file file] [--lmp_in file]
[--desmond] [--gromacs] [--lammps] [--odir directory]
[--oname prefix] [-e] [--efile EFILE] [-d path] [-g path]
[-l path] [-f]
[-l path] [-f] [-v]
Perform a file conversion
Expand All @@ -25,8 +27,9 @@ Choose input conversion format:
--des_in file .cms file for conversion from DESMOND file format
--gro_in file file .gro and .top file for conversion from GROMACS file
format
--lmp_in file .lmp file for conversion from LAMMPS file format
(expects matching .input file)
--lmp_in file input file for conversion from LAMMPS file format
(expects data file in same directory and a read_data
call)
Choose output conversion format(s):
--desmond convert to DESMOND
Expand All @@ -47,15 +50,18 @@ Other optional arguments:
path for GROMACS binary, needed for energy evaluation
-l path, --lmppath path
path for LAMMPS binary, needed for energy evaluation
-f, --force ignore warnings
-f, --force ignore warnings
-v, --verbose high verbosity, includes DEBUG level output
````

For example, to convert from desmond to gromacs and evalutate the energy of the input and output files:

````
# current working directory is Intermol/testing
mkdir test_output
python convert.py --des_in Inputs/Desmond/UnitTest/frag_opls2001/frag_opls2001.cms --gromacs --odir test_output -e
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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