= SPCE

• http://github.com/q10/SPCE

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.

= Install:

== Requirements:

• git
• g++
• make

== Instructions:

Pull code from GitHub:

$ git pull [email protected]:q10/SPCE.git

Then compile everything from inside the SPCE program folder into a binary:

$ make

= Usage:

Simply run the following command on terminal:

$ ./SPCE

== Flags:

The following program flags are allowed for a customized simulation.

-t:: System temperature (Kelvin) -n:: Number of waters in system -r:: Specify the system configuration file to import -w:: Specify the name of the file to export the system configuration -v:: Specify the name of the VMD file to export the system configuration

Example Usage:

$ ./SPCE -t=295.3 -n=500

= Development:

• Source hosted at {GitHub}[https://github.com/q10/SPCE].
• Report issues on {GitHub Issues}[https://github.com/q10/SPCE/issues]

Pull requests are very welcome! Make sure your patches are well tested. Please create a topic branch for every separate change you make.

= License:

SPCE is licensed under the the New BSD License and may be freely redistributed under the terms specified in the {LICENSE}[https://github.com/q10/SPCE/blob/master/LICENSE] file.