ADDREMOVE subblock in QUILD block

There is no ADDREMOVE subblock of QUILD active yet, but in the future it will be added to be able to control how the capping atoms will be added in the case of regions with dangling bonds. I.e., which elements should be added, and so on. For the moment, only hydrogens will be added, which works without problems for QM/QM and/or QM/MM calculations on DNA, or simple peptides. Future developments should decide whether this needs to be adapted.

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community