On Fri, Jun 15, 2012, Карлов Дмитрий wrote:
>
> When I try to start MD simulation, I get an error:
>
> | ERROR: nfft3 must be in the range of 6 to 512!
> | ERROR: alpha must be in the range of 0.30000E+02 to 0.15000E+03!
> | ERROR: beta must be in the range of 0.30000E+02 to 0.15000E+03!
> | ERROR: gamma must be in the range of 0.30000E+02 to 0.15000E+03!
>
> Topology file contains correct information about box.
The box information is taken from the inpcrd file, not from the topology file;
the values of nfft* are calculated internally. You should check the last line
of your inpcrd file to see what values are given there. Does the output file
give any information about what nfft values are being used?
Of course, try to see how the current system is different than the similar
one that works.
....dac
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Received on Fri Jun 15 2012 - 05:30:04 PDT
