Hi Yunjie,
> QMMM MD Script for Sander 9
> &cntrl
> imin=0, nstlim=10000000,
> dt=0.002,
> ntt=1, tempi=0.1, temp0=300.0,
> ntb=1,
> ntf=2, ntc=2,
> cut=9.0,
> ifqnt=1
> /
> &qmmm
> qmmask=’1-12’,
> qmtheory=1,
> qmcut=9.0
> /
...
...
> | Duplicated 0 dihedrals
> | Duplicated 0 dihedrals
> LOADING THE QUANTUM ATOMS AS GROUPS
I believe that it is getting stuck here because your mask is not valid. it
should probably be .1-12 for atoms 1 to 12.
Note there should also be a leading space before the &cntrl and &qmmm. I.e.
the & character should be in column 2.
All the best
Ross
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Sun Mar 08 2009 - 01:15:17 PST
