On Fri, Mar 08, 2024, VERONICA MARTIN HERNANDEZ via AMBER wrote:
>
>I was performing TI calculations and the minimization went well,
>But when I perform the equilibration step (I do it with pmemd and cpus) I
>have always got the error of vlimit exceed for step, even from step 0.
Run a zero-step (nstlim=0) MD equilibration run, and very carefully check
the differences in energy between the first step and the final step of
minimization. (It is often the case the people turn off SHAKE for
minimization, but turn it back on for MD: that *could* be a the origin of
your problem, but I'm just guessing here: you need to do some detective work
on your end.)
...good luck...dac
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Received on Wed Mar 13 2024 - 09:30:02 PDT
