Dreiding Energy Dimension

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

Hi,





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





Regards,


Zsolt

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

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