S36x7 SAPT0 Database
Model Description (UPDATED: 03/07/2017)
Patch the Charge Penetration Code to TINKER
  1. obtain a fresh TINKER6.2.06 (the source directory can be downloaded here)
  2. go to tinker6.2.06/source directory
  3. download the patch from the link above
  4. apply the patch: $ patch < foo.patch
  5. and do not forget to add mod_chgpen.o and chgpen.o to your Makefile!
  6. then compile
  7. test the code using $BINDIR/analyze.x foo.txyz -k chgpen.key
***Warning: the code has not been extensively tested for every functionality, use with caution!***

Citing the Database
  • See S108 for all the dataset used in parameterization.
  • Citing the Database:
  • Details about the database contents and vdW parameterization are discussed in:
  • Rui Qi, Qiantao Wang, Pengyu Ren (2016) "General van der Waals potential for common organic molecules", Bioorganic & Medicinal Chemistry
  • http://dx.doi.org/10.1016/j.bmc.2016.07.062

Database created and maintained by: Chenfeng He