On Mon, Mar 18, 2024, VERONICA MARTIN HERNANDEZ via AMBER wrote:
>
>Thanks for the advice, I am seeing the problem: the water box
>desintegrates, it's like a water leak in a glass.
Have you run the cpptraj "autoimage" command before doing the visualization?
What you describe sounds like a common problem.
I am still not sure why you seem to be unwilling to set nstlim=0, and then
to examine carefully the energy output from the initial step, comparing it
to the final step of minimization.
...hope this helps....dac
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Received on Wed Mar 20 2024 - 07:30:01 PDT
