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[lammps-users] msi2lmp.exe from Materisl studio to Lammps input file
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[lammps-users] msi2lmp.exe from Materisl studio to Lammps input file


From: <sungpar@...4084...>
Date: Wed, 1 Nov 2017 17:22:21 -0400

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 !