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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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