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Martin Kurečka
Plumed AlphaFold
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bc8f90af
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bc8f90af
authored
8 years ago
by
Giovanni Bussi
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developer-doc/mdTemplate.txt
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@@ -212,6 +212,9 @@ plumed_cmd(plumedmain,"setKbT",&kbT); // Pointer to a r
// This is valid only if API VERSION > 2
plumed_cmd(plumedmain,"setRestart",&res); // Pointer to an integer saying if we are restarting (zero means no, one means yes)
// This is valid only if API VERSION > 3
plumed_cmd(plumedmain,"readInputLine","d: DISTANCE ATOMS=1,2");// Read a single input line directly from a string
// Calls to do the actual initialization (all the above commands must appear before this call)
plumed_cmd(plumedmain,"init",NULL); // Do all the initialization of plumed
plumed_cmd(plumedmain,"read",read); // Read the plumed input. N.B. This is called during init and so this call is only required in special cases.
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@@ -257,6 +260,12 @@ plumed_cmd(plumedmain,"calc",NULL); // Calculate and ap
// One can break up the "calc" command in two parts:
plumed_cmd(plumedmain,"prepareCalc",NULL); // Prepare to do a calculation by requesting all the atomic positions from the MD code
plumed_cmd(plumedmain,"performCalc",NULL); // Use the atomic positions collected during prepareCalc phase to calculate colvars and biases.
// The "performCalc" step can be further split into:
// This is valid only if API VERSION > 3
plumed_cmd(plumedmain,"performCalcNoUpdate",NULL); // Same as "performCalc", skipping the update phase. Could be called multiple time per step
// This is valid only if API VERSION > 3
plumed_cmd(plumedmain,"update",NULL); // Only performs the update phase. Should be called once per step
// After the first part it will be possible to ask PLUMED e.g. if the energy is required with
plumed_cmd(plumedmain,"isEnergyNeeded,&flag); // assuming flag is an int, that will be set to 0 if energy is not needed and 1 if it is needed
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