On Fri, Oct 14, 2011, Yao Yao wrote:
> 300K constant temp QMMMMD
> &cntrl
> imin=0, ntb=2,
> cut=8.0, ntc=2, ntf=2,
> tempi=300.0, temp0=300.0,
> ntt=3, gamma_ln=1,
> ntp=1, taup=2.0,pres0=1,
> nstlim=5000, dt=0.002,
> ntpr=10, ntwx=10,ifqnt=1
> /
> &qmmm
> qmmask=':1',
> qmcharge=0,
> qmtheory=1,
> qmshake=1,
> qm_ewald=1, qm_pme=1
> /
Since you don't set irest, it looks like this is the initial equilibration run.
Generally, you should turn on QM/MM only after an initial equilibration with
MM only. Also, we recommed that you first equilibrate with ntb=1,ntp=0, then
move on to ntb=2,ntp=1. Once you have a system that you know is stable with
MM, then you can try a QM/MM run.
You may need much more than 5000 steps to equilibrate, and using the default
value of dt=0.001 during intial equilibration can also help.
...hope this helps....dac
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Received on Fri Oct 14 2011 - 13:30:05 PDT
