From: Cesar Luis Avila (cavila_at_fbqf.unt.edu.ar)
Date: Thu Jan 15 2009 - 12:33:09 CST

John,
thanks for your reply. Is this "js" format implemented on the alpha test
version? Perhaps the most simple thing for me to do is to play a little
bit with the sources and implement my own "ca" format in order to
load/save the data I want based on your "js" format. Which are the files
that I should be looking for in order to modify?
If the above is too difficult, I could also try to write the binary file
with tcl. Do you have any scripting examples on how to do this? Just for
orientation.

Best Regards
Cesar

John Stone escribió:
> Cesar,
> You can download test versions of the next version of VMD
> by following the instructions here:
> http://www.ks.uiuc.edu/Research/vmd/alpha/
>
> The new test versions support multiple per-atom/per-timestep
> user fields, so you can store things in "user", "user2", ..., "user4".
>
> The DCD format doesn't have any provision for storing anything other
> than coordinates or unit cell data. I haven't added support for
> loading/saving the user fields in the new "js" format, but that
> might be a possibility. You could also do a bit of scripting and either
> write a binary file containing frames of user data yourself (Tcl has
> ways of doing this efficiently) or you could write a text file, all
> by scripting. I'll see about adding support for the "user" fields
> in a future rev of the "jsplugin".
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Wed, Jan 14, 2009 at 07:02:25PM -0200, Cesar Luis Avila wrote:
>
>> Dear all,
>> Regarding what I found on a previous message from Axel Kohlmeyer
>>
>>
>>> data fields like mass, charge, beta, occupancy are stored
>>> once per molecule. the only data fields that are once per
>>> time step are x, y, z, and user. only the latest alpha test
>>> versions add to this (e.g. multiple user files and velocities).
>>>
>> I would like to know
>>
>> 1- Which is the alpha test version that he is referring to?
>> 2- I think that also ufx, ufy and ufz are stored once per time step. Is
>> there any problem on using these?
>> 3- It would be very nice to be able to save this data in a file in such
>> a way that it could be easily restored and loaded along with the dcd
>> file. Is there such a feature in vmd?
>>
>> Best regards
>> Cesar Avila
>>
>
>