Here, I am attaching the new prmtop and inpcrd files based on the above
attached leap.in input. But, it is not generated correctly. Kindly help.
On Fri, Jan 10, 2025 at 10:00 AM Kankana Bhattacharjee <
kankana.bhattacharjee_phd21.ashoka.edu.in> wrote:
> 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 - 21:00:04 PST
