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Messages - anne

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1
Input files and parameters / Re: (resolved)ChargeFromChargeEquilibration
« on: January 21, 2019, 04:23:38 AM »
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

2
Input files and parameters / Re: (resolved)ChargeFromChargeEquilibration
« on: December 21, 2018, 04:02:10 PM »
Thanks, David. That's exactly what I need. It works.

3
Input files and parameters / ChargeFromChargeEquilibration
« on: December 19, 2018, 11:31:59 PM »
I have a problem with the ChargeFromChareEquilibration. This has been solved by referring to the example in the tutorial. Thank all!


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