howto:resp
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howto:resp [2015/12/08 10:05] – [Example input files] dgolze | howto:resp [2020/08/21 10:15] – external edit 127.0.0.1 | ||
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\end{equation} | \end{equation} | ||
For more details see: | For more details see: | ||
- | * [[doi> | + | [[doi> |
==== Periodic fitting ==== | ==== Periodic fitting ==== | ||
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\end{equation} | \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 | 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> | + | [[doi> |
- | In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see below. | + | In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp# |
===== Basic input ===== | ===== Basic input ===== | ||
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The strength $\beta$ of the restraint is defined by [[inp> | The strength $\beta$ of the restraint is defined by [[inp> | ||
===== 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> | + | CP2K offers also the possibility to fit the variance of the potential as proposed in [[doi> |
\begin{equation} | \begin{equation} | ||
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&END RESP | &END RESP | ||
</ | </ | ||
- | Use the keyword '' | + | Use the keyword '' |
howto/resp.txt · Last modified: 2024/01/15 09:24 by oschuett