Well, I don't have strong feelings about it getting picked up immediately
in
sander. It is already in pmemd, and I will doc it. My guess is that
folks
will discover it and like it, possibly even a lot. But my reaction is
influenced by my naming conventions and usage patterns. If you all want
to
wait and see if people complain about it not being in sander, that is one
approach :-)
Regards - Bob
----- Original Message -----
From: "David A. Case" <case.scripps.edu>
To: <amber-developers.scripps.edu>
Sent: Friday, February 10, 2006 12:12 PM
Subject: Re: amber-developers: -suffix option for sander?
> 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
