| Autor: |
ernohorský, Martin, Kettou, Sofiane, Koa, Jaroslav |
| Zdroj: |
Journal of Chemical Information and Modeling; July 1999, Vol. 39 Issue: 4 p705-712, 8p |
| Abstrakt: |
A new computer program for investigating both reaction and conformational potential energy surfaces (PES's) based on the utilization of the extended single coordinate driving technique is presented. The program is called VADERadvanced variation of driver. It uses an external quantum mechanics program to calculate the energy of the studied system and also for the minimization procedure. On simple examples it is shown that the program is capable of studying the reactivity of small organic molecules and biomolecules. VADER is probably the first software that is able to generate the topology of a reaction PES using quantum chemistry in an automated way. The program will be made available. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
|
