Sir, actually based on my input in leap.in file, the
lig-solvated-qmmm.prmtop and inpcrd fles are not generated correctly/. I
mean it seems program is not able to recognize water molecules and the new
prmtop and inpcrd files are having no water molecule information. Kindly
help.
On Fri, Jan 10, 2025 at 2:22 AM Timothy Giese <giese025.rutgers.edu> wrote:
> My guess is that you produced new parameter and restart files without
> error and you don't like them because the lattice vectors don't match your
> original system. If my guess is correct, then you can use the ChBox
> utility program to change the lattice vectors to match your original
> system. Note that you'll need to reequilibrate the system at constant
> pressure because different water models produce different system densities.
>
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Received on Thu Jan 09 2025 - 21:00:05 PST
