On Wed, Feb 09, 2022, Sam Walsworth (Researcher) wrote:
>
>I created new prmtop and inpcrd files for a series of compounds using
>ParmEd, where I modified the bond and angle parameters, replacing the
>initial prmtop/inpcrd files I created in leap. Is there a way to create
>(saveoff) a new .lib file using these corrected prmtop/inpcrd files in
>leap? Or is this not necessary? (I imagine it is)
.lib files don't have bond and angle parameters: the only "force field" info
they have are charges and atom types. Other parameters would be in a frcmod
file. So you should look at the writeFrcmod and writeOFF actions in parmed
-- it sounds like they might do what you want.
....dac
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Received on Wed Feb 09 2022 - 17:00:02 PST
