prev
up
next

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.

SCM Home Page
Quality Software. Quantum Science
*
*
Copyright Terms of UsePrivacy Policy
Home Products Try & Buy Downloads Documentation Support News About SCM Contact
Home     Products     Try & Buy     Downloads     Documentation     Support     News     About SCM     Contact