From: Ewen M. <E.M...@sw...> - 2006-10-06 13:13:32
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Dear Bob, From: http://sourceforge.net/search/?ml_name=3Djmol-users&type_of_search=3Dmlis= ts& group_id=3D23629&words=3Dsculpt Tim and Miguel had this to say back in March 2004: >>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 > provides 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. =20 OK, that sounds pretty cool ... but it also sounds somewhat complicated. =20 =20 > it is an intense and, as Ewen says, a wonderful teaching tool. =20 Ewen ... this will not make it into Jmol within the next 6 months. Sorry. =20 But I have filed a feature request so that it doesn"t get lost. =20 =20 Miguel -----Original Message----- From: jmo...@li... [mailto:jmo...@li...] On Behalf Of Bob Hanson Sent: 06 October 2006 13:06 To: jmo...@li... Subject: [Jmol-users] Chime Sculpt mode? So what IS the sculpt mode of Chime, and how is it useful? ------------------------------------------------------------------------ - Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=3Djoin.php&p=3Dsourceforge&CID=3D= DEVDE V _______________________________________________ Jmol-users mailing list Jmo...@li... https://lists.sourceforge.net/lists/listinfo/jmol-users Swansea College=0ATycoch Road, Tycoch, Swansea. SA2 9EB=0Awebsite: http:/= /www.swancoll.ac.uk=0A***************************************************= *************************************************************************= **************=0AThe information contained in this message is intended fo= r the addressee only and may contain confidential and/or =0Aprivileged in= formation. If you are not the addressee, please delete this message and n= otify the sender; you should not=0Acopy or distribute this message or dis= close its contents to anyone without the express permission of the author= who =0Ais the copyright holder.=0A**************************************= *************************************************************************= ***************************=0A |