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[ESPResSo] Units query for tabulated potential - clarification and assis
From: |
Steven Kirk |
Subject: |
[ESPResSo] Units query for tabulated potential - clarification and assistance requested |
Date: |
Fri, 02 Oct 2009 22:52:13 +0200 |
User-agent: |
Thunderbird 2.0.0.23 (X11/20090817) |
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
- [ESPResSo] Units query for tabulated potential - clarification and assistance requested,
Steven Kirk <=