[Jmol-users] Re: sculpt mode in Chime

[Miguel <mi...@jm...>]

>>I see the picture, but I don't understand how it is supposed to
>>work.
>>
>>Tim, can you help explain it to me?
>>
>
> I'll try. :-)  Sculpt was stand-alone energy minimization software that
> MDL incoporated into Chime a while ago - but ONLY the Windows version of
> Chime.
>
> Sculpt is able to perform overall energy calculations "on-the-fly". you
> can pick up and move parts of a structure relative to other parts,
> stretching and breaking bonds, changing rotations, etc.  Sculpt
> continuously calculates the energy in the current conformation and
> privdes visual feedback cues.  for example, areas where Sculpt
> calculates high energy (i.e., unfavorable interactions) are shown as red
> shells.  I believe Sculpt will also automatically break or form covalent
> bonds depending on bond distances and atom properties.
>
> IIRC, Sculpt mode in Chime also allows for performing energy
> minimization, too.  in other words, drag parts of the structure to forkm
> a new conformation, and Sculpt will 'tweak' the structure to the lowest
> possible overall energy state.

OK, that sounds pretty cool ... but it also sounds somewhat complicated.


> it is an intense and, as Ewen says, a wonderful teaching tool.

Ewen ... this will not make it into Jmol within the next 6 months. Sorry.

But I have filed a feature request so that it doesn't get lost.


Miguel