On Fri, Jun 18, 2004, nlxc wrote:
> -- restrain
> 5000.0
Try reducing the above by about three orders of magnitude (e.g. to 5-10).
>
> But I always got the following error after even the first round of MD
>
> vlimit exceeded for step 2; vmax = 36.0015791
> If I removed the restrain to allow all atoms to move, the MD is able to run
> without any problem. But I can't afford to run MD for the whole protein.
The calculation is no cheaper with the restraints or without them.
....dac
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Received on Fri Jun 18 2004 - 19:53:01 PDT
