A new perturbation theory for potentials with a soft core
β Scribed by C.C. Wright; J.W. Perram
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 294 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Rece~~txl 1-l 31.1~ 1979; in final term 9 J ul) ! 979 .\ Ned rero-ord~r kumltonizm for mm) -hod) R&eigh-ScbGdingcr perturbation tbeor! is suggested\_ This operator contains the St&e;-Piesrct tend tpstein-Nesbet reference hamiltoninns .IS special CISCS. IltusrrsrRc calculntions arc preswted for the b
We have developed a new soft-core potential function for the conformational search of complex systems with molecular dynamics. The potential function was designed to maintain the main equilibrium properties of the original force field, which means that the soft-core potential gives physically realis