why the structure isn't correct when I did MM2 optimization in chem3d?

The Customer

• October 20, 2020 03:09

hi

I have a question with MM2 optimization function of chem3d.

I draw molecule and do MM2 optimization but the structure doesn't correspond with the structure that I expect. (The structure I expect is equal to the result that calculate with dft.)

why does it happen? what is the problem?

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  Raja RNA

  • January 31, 2022 04:50

  We are not sure about the product as well as the version of the product you have installed on your machine. Also not sure about the structure you tried.

  While transferring the 2D information (i.e 2D ChemDraw structure information) to 3D, the 3D model of the structure is generated based on defined atoms in the Chem3D application (Atom types in the Parameter Tables). When it does not find one, it guesses and uses the closest one. So you have to check the missing element in the Chem3D application. The following links provide you with some information regarding this.

  http://www.cambridgesoft.com/support/DesktopSupport/KnowledgeBase/FAQ/details/Default.aspx?TechNote=581

  http://www.cambridgesoft.com/support/DesktopSupport/KnowledgeBase/FAQ/details/Default.aspx?TechNote=397

  Also, you can get the information regarding defining atoms in Chem3D Help as well as from the user manual.

  
  If you still run into any problems, please create a ticket to get assistance from our Tech Support Team.

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