|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Wed, 1 Nov 2017 15:40:19 -0400|
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 ?
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