On Wed, Jan 31, 2024, MADHUSMITA DEVI via AMBER wrote:
>
>I am attempting to generate the parameter files for a copper-containing
>organometallic complex. Using the MCPB.py program, the .frcmod, topology
>(prmtop) and coordinate (inpcrd) files of both the dry and solvated complex
>are obtained. However, I would like to know if the .prepc file of the
>complex can be constructed from the above files, to load the same to tleap
>while preparing systems of the said complex with other molecules. Any help
>is much appreciated.
ParmEd can do this for you: use the "parm" and "loadCoordinates" actions to
read in your prmtop and inpcrd files. Then use "writeCoordinates" to save
as a mol2 file, and "writeFrcmod" to save the parameters. You can later
load the mol2 and frcmod files into tleap.
ParmEd won't make a .prepc file, but you don't need that: mol2 (or off,
created via "writeOFF") have equivlant information.
...hope this helps....dac
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Received on Fri Feb 02 2024 - 14:00:02 PST
