𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The QM-MM interface for CHARMM-deMon

✍ Scribed by Bogdan Lev; Rui Zhang; Aurélien de la Lande; Dennis Salahub; Sergei Yu Noskov


Book ID
111700580
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
404 KB
Volume
31
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Interfacing Q-Chem and CHARMM to perform
✍ H. Lee Woodcock III; Milan Hodošček; Andrew T. B. Gilbert; Peter M. W. Gill; Hen 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 487 KB

## Abstract A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree‐Fock, density functional theory (DFT), and post‐HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q‐Chem software packages. In addition, we have modified CHARMM and Q‐Ch

QM/MM method for metal–organic interface
✍ Maria L. Sushko; Peter V. Sushko; Igor V. Abarenkov; Alexander L. Shluger 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 936 KB

## Abstract We present a QM/MM method for modeling metal/organic interfaces, which incorporates contributions from long‐range electron correlation, characteristic to metals and non‐bonded interactions in organic systems. This method can be used to study structurally irregular systems. We apply the

A QM–MM interface between CHARMM and TUR
✍ Markus J. Loferer; Hannes H. Loeffler; Klaus R. Liedl 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 134 KB

## Abstract The implementation of a hybrid QM–MM approach combining __ab initio__ and density functional methods of TURBOMOLE with the molecular mechanics program package CHARMM is described. An interface has been created to allow data exchange between the two applications. With this method the eff