[ghemical-devel] Re: Ghemical and haptics

Geoff Hutchison hutchisn@chem.northwestern.edu
Thu, 10 Jul 2003 13:50:08 -0500


Certainly Ghemical could be interfaced to a haptic device. The code is=20=

released under the GNU GPL, so you're free to develop a haptic=20
interface to PHANTOM or whatever else you wish. The restrictions of the=20=

GPL come with redistribution--if you decide you want to distribute this=20=

haptic-Ghemical code, it must also be distributed under the GPL. (And=20
in many cases, it's just easier to work with the main developers to=20
integrate your changes into the "official" Ghemical release.)

What I discovered on the web suggested that the GHOST SDK distributed=20
with the PHANTOM would allow you to "easily" add a haptic interface to=20=

Ghemical. (The "easy" is suggested by the product info. Since I don't=20
have access to a haptic device, I don't know how "easy" it really is.)

-Geoff

On Wednesday, July 9, 2003, at 08:45  PM, Rebecca Jacob wrote:

> I came to know aboutGhemical from the web. I do a lot of molecular=20
> modeling. I have knowledge in a variety of computational methodologies=20=

> such as molecular mechanics, semi-empirical procedures and ab initio=20=

> methods and have worked using Gaussian 92, 94, 96, 98 and 03 programs.=20=

> I am also conversant in molecular modeling using Insight II Biosym=20
> Software Packages for structural simulation as well as Molden,=20
> Molecule, Spartan, and other similar molecular modeling programs.
>
> Recently our group has acquired a haptic PHANTOM device. The PHANTOM=20=

> device makes it possible for users to touch and manipulate virtual=20
> objects. The PHANTOM device allows users to explore application areas=20=

> that require force feedback in six degrees of freedom (6DOF). This=20
> system provides force feedback in three translational degrees of=20
> freedom and three rotational degrees of freedom.=A0The PHANTOM haptic=20=

> interface provides high-fidelity, 3D force-feedback, the ability to=20
> operate in an office/desktop environment and compatibility with=20
> standard PCs and SGI workstations. PHANTOM application areas include=20=

> medical and surgical simulation, design, engineering, geophysics and=20=

> nanomanipulation. We have this PHANTOM haptic device and we plan to=20
> extend the application of this to molecular modeling.
>
> CanGhemical be used for this? You mention that Ghemical is a molecular=20=

> modelling software package with=A0 some nice 3D-visualization tools. =
The=20
> phantom device comes with the 3D-visualization package.
>
> Rebecca
>
> =A0
>
> =A0
>
> Ghemical
>
> Ghemical is a molecular modelling software package with GNOME and GLUT=20=

> GUI front-ends and some nice 3D-visualization tools. It supports=20
> methods based on both molecular mechanics and quantum mechanics using=20=

> MOPAC7 and MPQC for QM. Algorithms for geometry optimization (for MM=20=

> and QM) and molecular dynamics (for MM) are included. Ghemical is=20
> written in C++, and offers a good framework for a generic freeware=20
> molecular modelling tool.
>
> Ghemical uses the OELib/Babel C++ framework for import and export of a=20=

> range of chemical file formats.
>
> As the version number indicates, Ghemical is still in development,=20
> though it is already quite usable. Feedback, suggestions or=20
> contributions are very welcome. The program is made available under=20
> the GNU GPL and is free software.
>
> For more information (and screenshots) of Ghemical, see the Ghemical=20=

> homepage:
> http://www.uku.fi/~thassine/ghemical/ and=20
> http://bioinformatics.org/ghemical/ .
>
> For more information on the Open Eye Scientific OELib library:=20
> http://www.eyesopen.com/oelib.html.
> Geoff Hutchison
>
> =A0
>
> ***********************************************
> Dr. REBECCA JACOB,
> Department of Applied Chemistry,
> (Building 3)
> RMIT University (City Campus),
> Melbourne VIC 3001.
>
> Phone 03 9925 3604 / 9925 3368
> ***********************************************
>