Dear,
I got optimized geometry of Ethlyene carbonate, and Propylene carbonate.
And trying to make input file of Lammps by using the msi2lmp.exe tool.
I saved the file by Material studio with cvff force field, to -.car file.
And tried to change the file to input file with msi2lmp.exe but there is some error.
Error is that :
Unable to find oop data for o c o o
I think double bond of carbonate is problem (C=O).
How can I solve these problem ?
Thanks !
Dear,
I got optimized geometry of Ethlyene carbonate, and Propylene carbonate.
And trying to make input file of Lammps by using the msi2lmp.exe tool.
I saved the file by Material studio with cvff force field, to -.car file.
And tried to change the file to input file with msi2lmp.exe but there is
some error.Error is that :
Unable to find oop data for o c o o
I think double bond of carbonate is problem (C=O).
How can I solve these problem ?
you need to either find a parameter file that has these parameters or
augment your parameter file with suitable ones. or tell msi2lmp to ignore
that interaction and apply a zero force constant. the latter is quite
common for OOP interactions, but it is up to you to figure out whether this
is the correct approach for your specific compound. msi2lmp cannot know.
axel.