On Mon, Feb 17, 2014, Zahra Khatti wrote:
>
> I carried out the same case that was close to my example without
> any problem. I carried out a minimization of the energy before
> eqilibration, but this error happen at the very beginning of a run. I
> don't know what should be chang.
Until someone else can reproduce the problem, it will most likely not be
possible to find a solution. We don't even know what your mdin file looks
like, nor do we know how much information was printed to the mdout file before
the failure. We don't know if this is a "standard" system, or has special
features not found in the test cases.
But do this: use the "checkoverlap" option in ptraj/cpptraj to look for bad
contacts. And be sure you are setting ntpr=1.
....dac
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Received on Mon Feb 17 2014 - 17:30:02 PST
