[ESPResSo] Units query for tabulated potential - clarification and assistance requested

[Steven Kirk]

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