On Thu, Dec 15, 2005, zhli_2000.126.com wrote:
>
> I meet the error message when using Nmode to calculate the binding
> energy.
> Root-mean-square gradient of input coords is 2.899455539563160E-002
> This is greater than the requested maximum: 1.000000000000000E-004
You could try a few things:
1. try additional minimizations to see if you can get around the linmin
problem in sander (just try to minimize further from the current endpoint)
2. use unformatted files out of sander, and into nmode. This will eliminate
the loss of precision on going between the two programs, but will probalby not
solve your particular problem.
3. increase the value of drms in nmode. Be sure to check that the first six
modes are close to zero (say less than 1 cm**-1 or so), since you will be
at what is only an approximate minimum.
....good luck...dac
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Received on Fri Dec 16 2005 - 22:53:00 PST
