𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Some remarks on the perturbation and variation–perturbation calculations of the free energy for quantum systems

✍ Scribed by Per-Olov Löwdin; Bengt Nagel


Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
554 KB
Volume
35
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Errors in free-energy perturbation calcu
✍ Christopher A. Reynolds; Jonathan W. Essex; W. Graham Richards 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 314 KB

There is much concern about the accuracy of freeenergy perturbation calculations. Here we have investigated the problem of ignoring the conformational variation of atomic charges by calculating the difference in the free energy of hydration between ethanol and propanol and comparing the results obta

Calculation of relative free energy diff
✍ Mark D. Erion; M. Rami Reddy 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ

Perturbation calculations on the variati
✍ Jeanne G.C.M. Van Duijneveldt-van de Rijdt; Frans B. Van Duijneveldt 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 353 KB

## In previous perturbation calculations on the hydrogen bond [6) the short-range repulsion was serious-Iy underestimated. It is shown that this can be remedied by choosing a more realistic mode1 system and using exact 3-centre integrals.

Improving the efficiency and reliability
✍ Nandou Lu; David A. Kofke; Thomas B. Woolf 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB

A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener