On Fri, Oct 2, 2009 at 10:52 PM, Steven Kirk
<address@hidden> wrote:
Hello,
Currently running Espresso 2.1.2j.
I would greatly appreciate some help from the members of this list on the following question regarding units for a simulation involving identical particles interacting using only a non-bonded 2-body interaction, which is specified in tabulated form.
If I decide that I want that all distances are to be specified to Espresso are in nanometres, all energies in kJ/mol, all times in picoseconds, and all masses in amu (this is the default set of units used in GROMACS, another MD code), then what factors do I need to adjust and set so that I can also, say, define temperature in degrees K? Do I have to hack into the source code to, for example, redefine the Boltzmann constant, and if so, what value should it take?
I would GREATLY appreciate it if somebody could advise me on generating such a self-consistent complete SI-based set of units that I could use for simulations with Espresso, instead of relying on LJ or arbitrary dimensionless units, which are of no use to me. The documentation, which I have read repeatedly, gives no such example of a set of self-consistent units defined in this way.
Very many thanks in advance if you can help!
Steve Kirk
--
Dr. Steven R. Kirk <address@hidden, address@hidden>
Dept. of Technology, Mathematics & Computer Science (P)+46 520 223215
University West (F)+46 520 223299
Trollhattan 461 86 SWEDEN http://beacon.webhop.org
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