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howto:resp [2015/12/08 12:32]
dgolze [Periodic fitting]
howto:resp [2015/12/08 12:35] (current)
dgolze [Fitting the variance (REPEAT method)]
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 The strength $\beta$ of the restraint is defined by [[inp>​FORCE_EVAL/​PROPERTIES/​RESP/​RESTRAINT#​STRENGTH|STRENGTH]]. Large values for $\beta$ will limit increasingly the flexibility of the charge fitting and decrease the quality of the fit. If only the explicitly given restraints should be used, ''​RESTRAIN_HEAVIES_TO_ZERO''​ must be switched to ''​.FALSE.''​. The strength $\beta$ of the restraint is defined by [[inp>​FORCE_EVAL/​PROPERTIES/​RESP/​RESTRAINT#​STRENGTH|STRENGTH]]. Large values for $\beta$ will limit increasingly the flexibility of the charge fitting and decrease the quality of the fit. If only the explicitly given restraints should be used, ''​RESTRAIN_HEAVIES_TO_ZERO''​ must be switched to ''​.FALSE.''​.
 ===== Fitting the variance (REPEAT method) ===== ===== Fitting the variance (REPEAT method) =====
-CP2K offers also the possibility to fit the variance of the potential as proposed in [[doi>​10.1021/​ct9003405 | J. Chem. Theory Comput., 5 , 2866–2878 (2009).]] This is only valid for periodic systems, since the reference state of the ESP is arbitrary in the periodic case. The modified residual reads:+CP2K offers also the possibility to fit the variance of the potential as proposed in  [[doi>​10.1021/​ct9003405 | J. Chem. Theory Comput., 5 , 2866–2878 (2009).]] This is only valid for periodic systems, since the reference state of the ESP is arbitrary in the periodic case. The modified residual reads:
  
 \begin{equation} \begin{equation}
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 &END RESP &END RESP
 </​code>​ </​code>​
-Use the keyword ''​AUTO_RMIN_SCALE''​ and ''​AUTO_RMAX_SCALE''​ to scale the van der Waals radii as described above. Note that small numerical deviations compared to the REPEAT code are possible since the fitting is embedded in a GPW framwork as described in[[doi>​10.1039/​C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015)]] , whereas the REPEAT code uses Ewald summation.+Use the keyword ''​AUTO_RMIN_SCALE''​ and ''​AUTO_RMAX_SCALE''​ to scale the van der Waals radii as described above. Note that small numerical deviations compared to the REPEAT code are possible since the fitting is embedded in a GPW framwork as described in  [[doi>​10.1039/​C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015)]] , whereas the REPEAT code uses Ewald summation.
  
  
howto/resp.txt · Last modified: 2015/12/08 12:35 by dgolze