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Martin Kurečka
Plumed AlphaFold
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4e9bdc29
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4e9bdc29
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9 years ago
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Gareth Tribello
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Improved documentation for CenterOfMultiColvar
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src/multicolvar/CenterOfMultiColvar.cpp
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src/multicolvar/CenterOfMultiColvar.cpp
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@@ -64,6 +64,19 @@ The first line here calclates the coordination numbers of all the atoms in the s
of the coordination numbers calculated by the action labelled c1 when it calculates the Berry Phase average described above.
(N.B. the \f$w_i\f$ in the above expression are all set equal to 1 in this case)
The above input is fine we can, however, refine this somewhat by making use of a multicolvar transform action as shown below:
\verbatim
c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5}
cf: MTRANSFORM_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
cc: CENTER_OF_MULTICOLVAR DATA=cf
\endverbatim
This input once again calculates the coordination numbers of all the atoms in the system. The middle line then transforms these
coordinations numbers to numbers between 0 and 1. Essentially any atom with a coordination number larger than 2.0 is given a weight
of one and below this value the transformed value decays to zero. It is these transformed coordination numbers that are used to calculate
the Berry phase average described in the previous section.
*/
//+ENDPLUMEDOC
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