Thanks Mark.
Hope the developers can consider to output the parameters into .top file
explicitly. That would be helpful for mutation calculations at least, I
think.
Mark Abraham wrote:
friendli wrote:
Hi Mark,
the atom types in .top file is opls_???, but the atom types(or
"name") in [bondtypes] in ffoplsaabon.itp file is C, H, CT, C_3, etc.
So we still need to look up ffoplsaanb.itp to link these two "atom
type" (or "name"), right?
OK, whatever... as I said, different force fields have different
mechanisms.
Mark
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