Author Topic: Two frameworks in the same simulation, first one is chargeless (-nan).  (Read 17 times)

TFabiani

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Dear,

I faced up the following issue. When using more than one framework in the simulation, the charges are applied only to the second framework. The simulation of one framework of the two (separately) show a regular behavior of the software, while using two is always the first to have -nan in the Output file in the field "charges", even swapping the two or using other files.

I am using charges from CIF file.

Is there any way to avoid it and to run the simulation with two frameworks at the same time?

Thank you in advance for your help,
Best regards,
Thomas

Input File

SimulationType                  MonteCarlo
NumberOfCycles                  500000
NumberOfInitializationCycles    1000
NumberOfEquilibrationCycles    5000
PrintEvery                                 10000
UseChargesFromCIFFile            yes
Forcefield                                   Local

Framework                        0
FrameworkName       Tf-DHzDPr-COF
UnitCells                           2 2 9


Framework         1
FrameworkName               MFI_SI_Olson
ShiftUnitCells                   0.0 0.0 0.0
UnitCells                        5 2 3

[...]

Output file


Pseudo Atom[  97] Name C60      Oxidation:          Element: C    pdb-name: C    Scat. Types:   7   6 Mass=12.0107
35897 B-factor:0.000
Charge=-nan           (av)  Polarization=1.760000000  [A^3] (considered a charged atom and no pol
arization)  Interactions: yes


« Last Edit: January 20, 2023, 12:56:25 PM by Thomas Fabiani »