On Thu, Feb 09, 2006, Thomas Cheatham wrote:
>
> I like this idea in some respect, but most likely would not use it in
> general. As I run now, I do:
>
> set pre = 1;
> set cur = 2;
Tom: you have to join the new millenium: :-)
set pre = 1
. cur = $pre + 1
> sander -O -c restrt.$pre -o mdout.$cur -i mdin -p prmtop -r
restrt.$cur -x traj.$cur
Then, with Bob's suggestion, your command line becomes:
sander -O -i mdin -p prmtop -c restrt.$pre -suffix $cur
I do have to admit that *my* naming usage has the suffix indicate what
kind of
file it is, e.g. I have file names like md21.x, md21.o, and md21.trj for
the
restart, mdout and trajectory files. But I might be willing to move over
to
the new scheme.
The downside is that this is yet another thing to add to the Users'
Manual,
which is already too big as it is....
...dac
Received on Wed Apr 05 2006 - 23:49:42 PDT
