I have a problem with the ChargeFromChareEquilibration. This has been solved by referring to the example in the tutorial. Thank all!
See the example in: RASPA-2.0/examples/Auxiliary/ChargeEquilibration/IRMOF-1
You do not need any cycles, it is run only once to compute the charges of the framework using charge-equilibration.
1 x 1 x 1 unit cells is sufficient.
The charges are then written as output in the file: Movies/System_0/Framework_0_final_1_1_1_P1.cif
This cif-file you can use as the new framework (copy it to your working directory) and then use:
UseChargesFromCIFFile yes
Thanks, David. That's exactly what I need. It works.
Hi David;
I have a followed-up question of this ChargeFromChargeEquilibriateion. It worked when I tried on MIL-53, MIL-100-primitive files which were in the share/raspa/structure/cif folder. However, it didn't work on the MIL-100-Fe.cif file I downloaded from CCDC (Link https://www.ccdc.cam.ac.uk/structures/Search?Compound=MIL-100&DatabaseToSearch=Published). There is no output files/folders like Output, Movie, etc. after reading the cif file and force-field files. Here is the simulation.input file. I also attached the MIL-100-Fe.cif file.
SimulationType MC
NumberOfCycles 0
NumberOfInitializationCycles 0
PrintEvery 100
RestartFile no
Forcefield local
ChargeMethod Coulomb
CutOff 12.0
ChargeFromChargeEquilibration yes
ChargeEquilibrationPeriodic yes
ChargeEquilibrationEwald yes
SymmetrizeFrameworkCharges no
Framework 0
FrameworkName MIL-100-Fe
UnitCells 1 1 1
ExternalTemperature 298.0
ExternalPressure 0.0
InputFileType cif
I am sure that the simulation.input file should be good and wondering if this is because there are no hydrogen atoms in the downloaded MIL-100-Fe.cif files (please see the attachment).
I appreciate it in advance.
Anne
Check the format of the CIF file and compare it to the other ones to see where it goes wrong.
Usually, the error is printed to the console about what goes wrong with the reading.