SPCE is a program that simulates the behavior of water ions in water according to the SPC/E model of water and ion solvation. This is a Monte Carlo simulation program.
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git
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g++
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make
Pull code from GitHub:
$ git pull [email protected]:q10/SPCE.git
Then compile everything from inside the SPCE program folder into a binary:
$ make
Simply run the following command on terminal:
$ ./SPCE
The following program flags are allowed for a customized simulation.
- -t
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System temperature (Kelvin)
- -n
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Number of waters in system
- -r
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Specify the system configuration file to import
- -w
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Specify the name of the file to export the system configuration
- -v
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Specify the name of the VMD file to export the system configuration
Example Usage:
$ ./SPCE -t=295.3 -n=500
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Source hosted at GitHub.
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Report issues on GitHub Issues
Pull requests are very welcome! Make sure your patches are well tested. Please create a topic branch for every separate change you make.
SPCE is licensed under the the New BSD License and may be freely redistributed under the terms specified in the LICENSE file.