Hi Jan,
On 11/1/2011, at 10:22 a.m., Jan Wahl wrote:
> Thank you very much for your help.
>
> I'm going to try to use XMIN instead of the standard minimizer but i will get now an error
>
>
> ERROR in load_lbfgs(): YS=0
>
>
> some ideas???
I've used XMIN before and have received this error. It's common with explicit solvent. You're likely to struggle with XMIN unless you either (a) freeze all or most solvent molecules, or (b) minimise using implicit solvent (Generalised Born or Poisson-Boltzmann).
Hope that helps,
Ben
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Received on Tue Jan 11 2011 - 09:00:03 PST
