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