The Monte Carlo method Instituto de Ciencias F#237;sicas UNAM蒙特卡罗方法是科学的研究所# 237 F和组织保持的研究中心.pptVIP

下载本文档

2
0
约1.7万字
约 56页
2018-06-18 发布于福建
举报
版权申诉

The Monte Carlo method Instituto de Ciencias F#237;sicas UNAM蒙特卡罗方法是科学的研究所# 237 F和组织保持的研究中心.ppt

1、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。。
2、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
3、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
4、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
5、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
6、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
7、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

TheMonteCarlomethodInstitutodeCienciasF

* * * * * * * * * * * * * * * * Finite difference Benefits: Note discretization of solution and coefficients on logically Cartesian mesh Uniform mesh ? low overhead Multigrid solvers have optimal (linear) complexity Disadvantages: Logically Cartesian mesh can’t resolve problem details Boundary element Benefits: Surface vs. volume discretization ? potentially lower resource requirements Disadvantages: Not parallelized Applicable to LPBE only Finite element Lots of advantages (discussed later) Previous attempts didn’t use fully adaptive refinement or robust solvers * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Poisson-Boltzmann derivation: step 3 Substitute mobile charge distribution back into Poisson equation Result: Nonlinear partial differential equation Equation coefficients: charge distribution Charges are delta functions: hard to model Often discretized as splines to “smooth” the problem What about higher-order charge distributions? Equation coefficients: mobile ion distribution Provides: Bulk ionic strength Ion accessibility Usually constructed based on “inflated van der Waals radii” Equation coefficients: dielectric function Describes change in dielectric response: Low dielectric interior (2-20) High dielectric solvent (80) Many definitions: Molecular (solid line) Solvent-accessible (dotted line) van der Waals (gray circles) Inflated van der Waals (previous slide) Smoothed definitions (spline-based and Gaussian) Results can be very sensitive to the choice of surface!!! Poisson-Boltzmann special cases 1:1 electrolyte (NaCl) Assume similar steric interactions for each species with protein Simplify two-term series to hyperbolic sine Modified screening coefficient: zero inside biomolecule 1:1 electrolyte charge distribution Poisson-Boltzmann special cases 1:1 electrolyte (NaCl) Assume similar steric interactions for each species with protein Simplify two-term series to hyperbolic sine Small charge-potential interaction Linearized