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Re: [lammps-users] Export Material Studio Coarse Grain
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Re: [lammps-users] Export Material Studio Coarse Grain


From: Vanessa Oklejas <voklejas@...24...>
Date: Wed, 23 Aug 2017 00:06:12 +0000

See http://lammps.sandia.gov/doc/99/data_format.html for the details on how LAMMPS reads in structures- I don't think xyz is a supported input format. However, VMD might have some tools to read in an MSI file and write to a lammps-style data file. I know that VMD will read in *.car files, which you should be able to generate using MS.

I'm not sure if the msi2lmp tool can be used with coarse-grained models- at least the force field files used by msi2lmp to generate data files appear to all be all atom force fields. If you're curious that perhaps you didn't build msi2lmp correctly, you can always try out the tests provided in the tool directory. HTH- Vanessa



On Tue, Aug 22, 2017 at 3:49 PM <arizvi@...1290...> wrote:

Hi,

 

I have built a coarse grain model of clay in materials studio and assigned charges to it. I’d like to export it into a xyz file so that I can use it in lammps. Is there an easy method to accomplish this?

 

I’ve tried using msi2lmps to see if I can get a usable file. When I try this tool I don’t get any outputs and I’m not sure what to look for.

 

I am a beginner so any help would be appreciated,

 

Thanks,

 

Anam

 

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