Materials Studio 4.2 Updates - Details

Update 2 (version 4.2.2)

This update provides the following enhancement:

  • Critical license issue with DMol3

 

Critical license issue with DMol3

This update (4.2.2) addresses a critical license issue with DMol3 which means that DMol3 will stop working after 31 October 2008. Without this patch, DMol3 will generate an error message "This version has expired". The DMol3 QSAR model or dmol3Descriptors will simply fail with no error message. This patch includes the fixes provided in update 1.

Go to the patch download webpage ยป

Update 1 (version 4.2.1)

This update provides the following enhancements:

  • Error in DMol3 4.2 geometry optimization.

 

Error in DMol3 4.2 geometry optimization

This update (4.2.1) addresses a potential problem in the way that DMol3 4.2 computes atomic forces, which on rare occasions may cause geometry optimizations to fail. The likelihood of encountering the bug increases with system size. There is a theoretical risk that this bug could also affect vibrational frequency calculations, but in such cases a prior geometry optimization would have failed to converge. The impact of the problem on forces is quite dramatic, so it will be obvious if you have encountered this problem. Any calculations that have already converged successfully are correct.

You do not need to make any changes to the input file in order to invoke this fix. Once you have installed the patch, DMol3 will compute the forces correctly.

Go to the patch download webpage »

All Materials Studio 4.2 Updates