Differences

This shows you the differences between two versions of the page.

--- howto:resp [2015/12/08 12:31] – [Periodic fitting] dgolze
+++ howto:resp [2015/12/08 12:35] – [Fitting the variance (REPEAT method)] dgolze
@@ Line 24: / Line 24: @@
 \end{equation}
 where $g_a$ is a Gaussian function centered at atom $a$. The periodic fitting is embedded in a Gaussian and plane waves (GPW) framework and described in detail in
- [[doi>10.1039/C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015).]]\\
+ [[doi>10.1039/C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015).]]
 In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp#Fitting the variance (REPEAT method)|below]].
@@ Line 150: / Line 150: @@
 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) =====
-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}
@@ Line 179: / Line 179: @@
 &END RESP
 </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.