--- Ross Walker <ross.rosswalker.co.uk> wrote:
>
> > I'm sorry, my bad. I forgot that QMMM in amber9 does not support
> > GB, either. You will not be able to use igb=10. (That is what
> > specifies a GB simulation.)
>
> Just to clarify here. Amber 9 supports GB for all methods with the exception
> of DFTB. Note this is GB "not" PB. igb=10 actually specifies a PB method
> which is NOT supported - it may work with a solvent cap here but is
> "completely" untested.
In fact, when I added "qmgb=0" the minimization was going on, in spite of
"igb=10". Though, is was extremely slow. once both "qmgb=0" and "igb=10" were
removed, the minimization completed in a few minutes. Now a trial 100 step md
is going on. Not too slow to be used.
francesco
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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>
>
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Received on Sun Aug 26 2007 - 06:07:44 PDT
