Bugs item #926707, was opened at 2004-03-31 09:32
Message generated for change (Settings changed) made by migueljmol
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Category: None
Group: None
>Status: Closed
Resolution: None
Priority: 5
Submitted By: Miguel (michaelthoward)
Assigned to: Miguel (migueljmol)
>Summary: Chime \'sculpt\' mode feature request
Initial Comment:
---------------------------- Original Message
---------------------------- Subject: Re: sculpt mode
in Chime
From: "timothy driscoll" <[EMAIL PROTECTED]>
Date: Wed, March 31, 2004 16:20
To: "Miguel Howard" <[EMAIL PROTECTED]>
Cc: "Ewen McLaughlin" <[EMAIL PROTECTED]>
[EMAIL PROTECTED]
--------------------------------------------------------------------------
Miguel Howard sent [2.27p gmt 2004 March 31 Wednesday] :
>
>Ewen,
>
>I took the liberty of cc'ing Tim on this.
>
>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.
being a worm in the apple ;-), and not a windows fan, I
have not used Sculpt is quite a while. but I can fire
up win2k and continue in the discussion. it is an
intense and, as Ewen says, a wonderful teaching tool.
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