It seems like lots of people are in favor of this idea. Since Gromacs is
undergoing some MAJOR changes to its underlying code, features, etc in the
coming months it would be prudent to:
1. Post this proposal as a project/enhancement request on redmine.gromacs.org
(and then volunteer to work on it)
2. Post the idea, framework, time needed, etc to the gmx-developers list so
you're reaching a target audience for such tasks
3. Coordinate your efforts with the core developers who are currently developing
a pretty detailed roadmap of future development (much of this can be done on the
redmine site)
All of these will improve the chances of making useful code contributions that
can eventually get incorporated into a release, or at least a git branch somewhere.
-Justin
Semen Esilevsky wrote:
This would be very good! I'm working on somewhat similar thing, but I
plan to use external library for computing rigid body forces from atom
forces. If gromacs will be able to compute rigid body forces itself it
will be great!
Regards,
Semen
------------------------------------------------------------------------
*From:* "gyorgy.han...@fc.up.pt" <gyorgy.han...@fc.up.pt>
*To:* gmx-users@gromacs.org
*Sent:* Thu, April 7, 2011 6:50:37 PM
*Subject:* Re: [gmx-users] Is there still interest in rigid-body simulation?
Hello,
I think it would be very good to have this feature in gromacs. In fact
I've recently had some problems with constraining some species in my
simulations. Finally I've sorted out with shake but your solution seems
to me less problematic.
Thanks in advance.
Best,
Gyorgy
Quoting ms <deviceran...@gmail.com <mailto:deviceran...@gmail.com>>:
> On 27/03/11 23:02, Adam Herbst wrote:
>> Hi all,
>> I have seen a few posts on gmx-users indicating a desire to treat
>> certain atom groups as rigid bodies in MD simulations. I just started
>> implementing this, and so far I have it working for translational forces
>> (not rotation, though this should be simple to add), even when the group
>> is split over multiple processors. At the moment I have the rigid body
>> groups specified as freeze groups in the mdp file, but there could be a
>> separate option. Would anyone else find this useful? The problem is
>> that: (a) I am modifying GROMACS 4.5.1, so I am some months out of date,
>> and (b) my code is probably not to spec. If it is worthwhile, I can
>> restart from 4.5.4 (the code modifications are quite small) and make an
>> effort to conform to coding standard. Best,
>>
>> Adam Herbst
>>
>
> I would love that!!
>
> --Massimo Sandal, Ph.D.
http://devicerandom.org
> --gmx-users mailing list gmx-users@gromacs.org
<mailto:gmx-users@gromacs.org>
http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-requ...@gromacs.org
<mailto:gmx-users-requ...@gromacs.org>.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list gmx-users@gromacs.org
<mailto:gmx-users@gromacs.org>
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org
<mailto:gmx-users-requ...@gromacs.org>.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
