Hi Fengxue,
>my heat.input
> QMMMMD
> &cntrl
> imin=0, irest=0, ntx=1,
> nstlim=400, dt=0.0005,
> ntc=2, ntf=2, cut=10.0,
> ntt=3, gamma_ln=1.0,
> ntb=1,ifqnt=1,
> tempi=0.0, temp0=300.0,
> ntpr=1,
> /
> &qmmm
> qmmask=':179,238,229,292&!.CA,C,,HA,O,N,HN,H | :720-724',
^^^^^^^
---------------------------------!
The double comma here is likely messing things up - I would take a careful
look at what the code reports your QM region to be an make sure it is
sensible. I suspect you are not getting the QM region you think you are.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Mon Dec 16 2013 - 09:30:03 PST
