资 源 简 介
QTPIE
QTPIE (charge transfer with polarization current equilibration) is a new charge model, similar to other charge models like QEq, fluc-q, EEM or ABEEM. Unlike other existing charge models, however, it is capable of describing both charge transfer and polarization phenomena. It is also unique for its ability to describe intermolecular charge transfer at reasonable computational cost.
About the code
version 1.0rc2.1 (July 7, 2010)
The Fortran code has been updated:
Fixed a problem with automake dependencies - the make can fail if it decides to compile the modules after files that need them
Preliminary support for Ewald summation is available in ewald.f
version 1.0rc2 (March 18, 2010)
Several implementations of the QTPIE model in Fortran, C and Python are now available. The Python version requires scipy to be installed first.
The main improvements are that the Fortran and C codes n
