Welcome to Ffdev!
July 16, 2002
Welcome to the new home of ffdev! For now, I have put up a 'temporary'
webpage, so at least there's something here. The cvs repository import
request went in today, so it'll be a bit before it's publicly available.
As noted in the project description, ffdev is a suite of (small) programs
written in C and Perl for generating force fields (interaction potentials)
for atomistic simulation from ab initio data. The original submission
(which I just put in) was the culmination of my PhD research at the University of Colorado, Boulder , where
I finished my doctorate on May 31st (I worked with Dr. Walba
and Dr. Glaser ). I
will be actively employed at the university while I wrap up some loose ends
(including some cleaning up of the existing code). For those interested
in becoming involved in the project, please contact me. Unfortunately,
the project's original design was done by an organic chemist (me)
:P, and much of it is not well written for portability, as it depends on
the specific ab initio program and network interaction I had access
to while working on it. Despite this, I did my best to provide a mechanism
for cross platform compiling of the C portions of the software. Additionally,
where applicable, I tried to separate interfaces to ab initio software,
queing software, etc., so new modules can be written and imported as needed.
For basic background information, feel free to read my thesis, in
either manuscript format , or a format suitable for 2 sided copying and
binding (A word of warning: These files contain graphics and are around
2MB each). Also, I'd like to distribute an abridged iso of my supplementary
materials CD (which has all of the directory structure necessary to do a
test run on most SysV *NIX systems), but it's nearly 200 MB. For now,
I'm not set up to store this much anywhere, if you can help, please contact
me.
July 17, 2002
Ok, so I forgot a couple of things yesterday. Mainly, there is a
sourceforge page for
the project. I haven't quite worked out everything that sourceforge
offers, but I'll do my best to get the related things setup as I work them
out, and start actively developing it again (should be within the next week).
That's it for today, short, sweet, and simple.
July 23, 2002
So the actual starting on developing appears to be delayed. I'm still
waiting on the CVS respository import, though I'm not about to be upset with
it taking time, as there's plenty of other stuff to do. I'm nearly finished
with wrapping up my thesis printing, and the other red tape that happens
after once actually finishes their degree. I'll probably not start
working in earnest on the actual coding for the project until the repository
is imported, but the next few steps do deserve some planning before working
on them, so I can take the time for that. Among the work to be done
in the immediate future is to write some geometry manipulation routines, as
it's been requested that I do the torsion scans on the fragments starting
from their 'most symmetric' structure (a difficult task, but not impossible).
August 6, 2002
I have decided (just today) that it's important I update this journal at
least semi-frequently. I would like very much to be able to work on
some of the portions of ffdev, but it's odd how life interferes with us sometimes.
Due to some family issues, I will be making a pretty major move by
the end of the month. Compound that with the fact that I don't have
a job in the Twin Cities (Minneapolis/St. Paul) yet, and you have a formula
for someone who won't be able to work on spare time projects a whole lot.
I still haven't made an initial release of the project, but I'll make
a point of having that available within the next week or so. Remember
that the whole project is really pre-alpha, so without continued development,
it's unlikely to be helpful unless you 'get your hands dirty' and do some
delving of your own. Regardless, I'm still committed to work on it
as time permits.
Questions or comments? Contact me at radke@users.sourceforge.net
.