Re: colvars PMF history problem

From: JÚr˘me HÚnin (
Date: Tue Mar 08 2011 - 22:55:42 CST


As a side note, the option to save a PMF/gradient history has been in
CVS for a couple of weeks, following several user requests. This was
mentioned on this mailing list.


On 7 March 2011 18:56, Axel Kohlmeyer <> wrote:
> On Mon, Mar 7, 2011 at 4:01 PM, Ajasja Ljubeti─Ź
> <> wrote:
>>> you just volunteered yourself to take care of that. the problem is that
>>> it is _so_ much additional work to make a code compatible with windows,
>>> particularly if you do not routinely run on or even use windows.
>>> unix-like machines are _so_ much more developer friendly.
>> Well, you are right of course, I'm dependent on the good will of other NAMD
>> developers (at least until someone offers a VIP paid support service:). For
> well, are you willing to pay what it need to get stuff done properly?
> i've been playing this "game" for many, many years now, and as
> soon as i tell people "yes, i can do this for you, but you have to
> compensate me for my time", they all vanish. i dare you to show
> me somebody that is willing to pay a reasonable amount for getting
> a specific problem fixed. the closest i have experienced so far was
> an invitation to come and visit (an exotic country that i always wanted
> to go to) and free lodging plus subsistence.
>> now all I can contribute are bug reports and test cases (which, I hope, is
>> still better than nothing).
> that certainly is helpful. for each problem reported, there are many
> that people have found some kludge or workaround and never tell
> anybody about it, so every report is a step in the right direction.
>> Perhaps this takes 5 min to fix  for some one well versed in C++ and
>> familiar with the NAMD source code, but I would need
>> much more time. And my PHD is due in a year and a half and time is almost
>> always the limiting factor...
> you see, it is _exactly_ this kind of reasoning (i.e., why should i do
> it, you can
> do it much better and i have much more urgent issues to take care of) that is
> the most disappointing when when dealing with software like NAMD (or
> VMD and others).
> while your statement is not wrong, it is neglecting two factors that are
> very important for continued (user) support in such projects:
> - new people have to start contributing, and they have to start somewhere.
>  the beginning is always difficult. but it is better to learn by
> fixing a "small"
>  problem, particularly one that affects yourself, than having to work on a
>  more complicated problem. at that point the barrier will be even higher
>  and then nothing get done.
> - the best way to utilize the experience of seasoned developers is to have
>  them spend their time on "difficult" problems, i.e. something that
> is impossible
>  for a less experienced person to work on.
> like in many settings there is not only black and white, like i am describing
> it here for the sake of argument, but a lot of shades of gray in between.
> cheers,
>     axel.
>> (and I realize that almost every body else is under deadlines as well,
>> including NAMD developers).
>> Best regards,
>> Ajasja
> --
> Dr. Axel Kohlmeyer
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.

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