Suitable input file type for lammps

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1

Hi ,

I am planning to use Accelrys' visualiser to design some carbon nanostructure so to use it after as an input for Lammps. The exported file types are :

.acx
.car, .mdf
.cif .his .mcc .mol, .sdf, .sd, .mdl
.mol2 .msi .pdb, .ent
.pmp .res, .ins
.skc .trj .vmp .xod .xsd .xtd .xtl .xyz

Which one of the above is more suitable/preferable according to your experience to interfere with?

Thanks

2

Hi ,

I am planning to use Accelrys' visualiser to design some carbon nanostructure so to use it after as an input for Lammps. The exported file types are :

.acx
.car, .mdf
.cif .his .mcc .mol, .sdf, .sd, .mdl
.mol2 .msi .pdb, .ent
.pmp .res, .ins
.skc .trj .vmp .xod .xsd .xtd .xtl .xyz

Which one of the above is more suitable/preferable according to your experience to interfere with?

doesn't matter much unless you know how you are going to generate
an input file for lammps from this. whatever tool (and forcefield) you
want to use for that, determines which format is suitable.

axel.

3

See the tools/msi2lmp package for what it asks for
as input.

Steve