buildESES Input

Example: 3ao4
file_upload Select file Change  
Radius of the probe sphere in [0.1Å, 10.0Å]
Resolution of grid and no less than 0.2Å. Use an offline software for smaller grid sizes
Extension of the bounding box [1Å, 10.0Å]
This is optional. A message will be sent to your emal when your job is done.
 

extensionUser guide

ESES is a software to generate the accurate solvent excluded surface (SES) in the Cartesian grid. It is an open source code and can be downloaded at Weilab on GitHub

Your result is a zip file including
  • ESES.log: a log file of ESES software
  • MC_result.obj: a surface representation can be visualized by molecular sofwares such as PyMOL.
  • bounding_box.txt, grid_info.txt, intersection_info.txt: provide grid related information of the surface in the Cartesian coordinate system.

local_libraryReferences

1 Beibei Liu, Bao Wang, Rundong Zhao, Yiying Tong and Guo-Wei Wei, ESES: software for Eulerian solvent excluded surface, Journal of Computational Chemistry, 38, 446-466 (2017). View

perm_contact_calendarContact Information

Contact us : wei at math.msu.edu
Webmaster : ddnguyen at math.msu.edu, menglungwang at gmail.com