Hi Chetan,
I'm not the developer of lammps. But I would like to give my opinion
on your question.
When you use msi2lmp, please pay double attention to the generated
file. There is nothing wrong as far as I know ,but there might be some missing
parameters. For example, if you use cff91, you may find the energy calculated
with the generated lammps data file is different from other modeling software
(e.g. Materials Studio), although it seems they are using the same force field
parameter files. The difference is caused by the failsafe mechanism in MS which
does not supported by msi2lmp. So if you receive any warning about the missing
parameters while running msi2lmp, you should make sure if you really want them
ignored, or you may get different results if you want to compare.
(pay attention to the *_auto sections in the FF file.)
Of course msi2lmp is just a tool to help on determining the FF parameters in an
automated way. The final decision is always in your hand depending on the concrete application.
Ting
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