Technical Support Forum Index
Technical Support Forum
Access ChemAxon scientists and developers here. For registration and login issues contact website support.

Support Ticket System is replacing forum

This forum was converted into a searchable archive. You cannot add posts here any more. For support please use our new Ticket System.

Create your first ticket
Dreiding Energy Dimension
To watch this topic for replies  Register (enables digests) or give email address:
This topic is locked: you cannot edit posts or make replies.
Display posts from previous:   
    View previous topic :: View next topic    
Author Message
Hans-Ulrich

Joined: 24 Oct 2007
Posts: 659

View user's profile

Back to top
Link to postPosted: Fri Feb 01, 2008 8:46 pmPost subject: Dreiding Energy Dimension Reply with quote

Hi.
1) As can be seen in the screenshot, there is no dimension in the display of the geometry calculation. By comparison to the values of the conformation calculation, it is clear that it is in kcal/mol. But for use in chemistry courses it should be displayed.
2) The international units are the SI units, see http://www.bipm.org/en/si/
I know many chemists are still using kcal/mol. But I also know many teachers who use kJ/mol and the students are accustomed to this energy units. Of course it is easy to multiply or divide by 4.184, but sometimes you forget to do it and you are "thinking" in wrong values.

I suggest the following:
1) Specify the dimension in the geometry display.
2) Implement the setting to display the energy in kcal/mol *or* kJ/mol, such as the setting "Decimal places".
3) This should also be applied to the conformations display.
4) Using the option "calculate lowest energy conformer" there is no energy value at all.

Regards, Hans-Ulrich
Zsolt
ChemAxon personnel
Joined: 11 Jan 2006
Posts: 1163

View user's profile

Back to top
Link to postPosted: Mon Feb 04, 2008 9:10 pmPost subject: Reply with quote

Hi,

Thank you for your comments, we will implement what you have suggested.

Regards,
Zsolt
Zsolt
ChemAxon personnel
Joined: 11 Jan 2006
Posts: 1163

View user's profile

Back to top
Link to postPosted: Wed Mar 26, 2008 3:56 pmPost subject: Reply with quote

We have added these features to Marvin in version 5.0.1:
Quote:
1) Specify the dimension in the geometry display.
2) Implement the setting to display the energy in kcal/mol *or* kJ/mol, such as the setting "Decimal places".
3) This should also be applied to the conformations display.
4) Using the option "calculate lowest energy conformer" there is no energy value at all.
Zsolt
Hans-Ulrich

Joined: 24 Oct 2007
Posts: 659

View user's profile

Back to top
Link to postPosted: Wed Mar 26, 2008 5:54 pmPost subject: Reply with quote

Hi Zsolt,
I have recognized the new features and found it super !

This time I am downloading nearly every new version and so I found it implemented in version 5.0.1. Of course I use it also in the newest version 5.0.2.

And there is a fine thing: The setting kJ/mol is stored in the marvin configuration file. So you must not fear to compare different energy dimensions. Very good.

Regards, Hans-Ulrich
This topic is locked: you cannot edit posts or make replies.
Page 1 of 1


To watch this topic for replies   Register (enables digests) or give email address  
Jump to:  
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot vote in polls in this forum
You cannot attach files in this forum
You cannot download files in this forum