| 3:42:05 AM PST - Fri, Jan 10th 2014 |
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As I understand it in order to use a user defined parameter file a correctly formatted file with the extension .par has to be in the same directory as the calculation that I'm running. I've looked at the supplied parameter files but I am unclear about some things.
1. Where do I define the electrical charge for atoms?
2. How do I define bonds as being rigid (like in TIP4P water) or constrained (like in SPC/E water)?
3. Is it possible to use different forms of van der Waals interaction other than Lennard-Jones 12-6 (i.e. Morse or Buckingham potentials), and if so how?
Any help would be greatly appreciated.
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