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Martin Kurečka
Plumed AlphaFold
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831c2a17
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Commit
831c2a17
authored
9 years ago
by
Giovanni Bussi
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Added example with DUMPMASSCHARGE
[makedoc]
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2db6c3f8
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src/generic/DumpMassCharge.cpp
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@@ -40,6 +40,10 @@ This command dumps a file containing charges and masses.
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@@ -40,6 +40,10 @@ This command dumps a file containing charges and masses.
It does so only once in the simulation (at first step).
It does so only once in the simulation (at first step).
File can be recycled in the \ref driver tool.
File can be recycled in the \ref driver tool.
Notice that masses and charges are only written once at the beginning
of the simulation. In case no atom list is provided, charges and
masses for all atoms are written.
\par Examples
\par Examples
You can add the DUMPMASSCHARGE action at the end of the plumed.dat
You can add the DUMPMASSCHARGE action at the end of the plumed.dat
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@@ -61,6 +65,31 @@ add the --mc flag on the driver command line, e.g.
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@@ -61,6 +65,31 @@ add the --mc flag on the driver command line, e.g.
plumed driver --mc mcfile --plumed plumed.dat --ixyz traj.xyz
plumed driver --mc mcfile --plumed plumed.dat --ixyz traj.xyz
\endverbatim
\endverbatim
With the following input you can dump only the charges for a specific
group.
\verbatim
solute_ions: GROUP ATOMS=1-121,200-2012
DUMPATOMS FILE=traj.gro ATOMS=solute_ions STRIDE=100
DUMPMASSCHARGE FILE=mcfile ATOMS=solute_ions
\endverbatim
Notice however that if you want to process the charges
with the driver (e.g. reading traj.gro) you have to fix atom
numbers first, e.g. with the script
\verbatim
awk 'BEGIN{c=0}{
if(match($0,"#")) print ; else {print c,$2,$3; c++}
}' < mc > newmc
}'
then
\verbatim
plumed driver --mc newmc --plumed plumed.dat --ixyz traj.gro
\endverbatim
\endverbatim
*/
*/
//+ENDPLUMEDOC
//+ENDPLUMEDOC
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