| Autor: |
Steinmann, Casper, Blædel, Kristoffer L., Christensen, Anders S., Jensen, Jan H. |
| Rok vydání: |
2013 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1371/journal.pone.0067725 |
| Popis: |
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase. |
| Databáze: |
arXiv |
| Externí odkaz: |
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