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

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

On Wed, Nov 1, 2017 at 5:22 PM, <sungpar@...4084...> wrote:


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 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.



Thanks !


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.