[gmx-developers] real-time GROMACS visualization
baaden at smplinux.de
Thu Jun 16 07:17:55 CEST 2005
we are working on a general framework for interfacing simulation codes
with VMD in order to do real-time control but also interaction. You have
probably seen the "Sample IMD protocol and API implementation for use
in simulation programs" on the page , which I contributed to VMD some
time ago at an early stage of our project. Meanwhile we have made some
progress towards a general interface written as a shared library.
We have so far mainly interfaced our in-house code with VMD, which works
fine (for C, C++ and fortran). From that experience I can tell that if
you want to interface Gromacs just for visualization, this will be a piece
of cake. Concerning interaction with the simulation, this is a much harder
job. As far as I know nobody else has done this (for Gromacs) nor is working
So if you were going to work on this at ClearSpeed, this might be very
helpful for the community - depending on how the resulting code would be
released - as what we(*) are most lacking is not ideas but gifted programmers.
I hope this helps,
(*) This is just a personal comment and view. Nobody take offence please.
BioMolSim meeting 2&3 Sep 2005: http://www.iecb.u-bordeaux.fr/satellite2005/
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.baaden.ibpc.fr
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
>>> "Simon McIntosh-Smith" said:
>> Has anyone ever put together a real-time, possibly even interactive
>> visualization of GROMACS before? I've come across a package called
>> VMD that does this for NAMD, CHARMM etc. It comes with an API that
>> we could wire in to GROMACS - see:
>> I'm interested because at ClearSpeed we've been porting GROMACS
>> to our accelerator cards and we're at the point where we'd like
>> to demo it running fast in real-time.
>> If no-one's done this, and others of you think this would be
>> a good idea, ClearSpeed might be interested in doing this in
>> the future.
>> Thanks for any input,
>> Simon McIntosh-Smith, Director of Architecture & Applications
>> ClearSpeed technology plc, www.clearspeed.com
>> tel: +44 117 317 2132, fax: +44 117 317 2002
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