Hello Tanya--
>
> I am trying to run dynamics of DNA oligo ( 11 mer) with explicit water
> molecules ( about 3000 molecules).
>
> Shake routine is :
>
> shake
> reference = parameters
> bonds (hydrogen) (all)
> tolerance = 1.0e-06
> nconstraints=8000
>
> end
>
> and error message after this is:
> **********************************
>
> X-PLOR>shake
> SHAKE> reference = parameters
> SHAKE> bonds (hydrogen) (all)
> SELRPN: 7142 atoms have been selected out of 11032
> SELRPN: 11032 atoms have been selected out of 11032
> SHKSET: reference = parameters
> %XREFIN-ERR: allocation for SHAKE-constraints exceeded
> increase NCON parameter and run again
Does it help if you place an additional
nconstraints=8000
line at the later location (where the error occurs)?
best regards--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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