On Sat, Jun 28, 2025, Priyasha Majee via AMBER wrote:
>
>
> I corrected the input file(added a comma), but the problem persists.
>Please, someone who has faced this, kindly reply.
You don't say exactly what you fixed, or provide the updated file. So
it's hard to help.
Carlos Simmerling pointed to the "restraintmask" variable as the problem.
Does what you have match the manual?
Many compilers will show the exact error in a namelist: what compiler did
you use?
Finally, just do a divide-and-conquer attack on the problem: make repeated
edits to the input file (I'd suggest starting with restraintmask), until you
hone in on the source of the problem.
...hope this helps....dac
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Received on Sat Jun 28 2025 - 07:30:02 PDT
