Unfortunately , I got the following error
"
......
Error: LES is not compatible with QM/MM
*** input error(s)
"
And here is my input file :
"
qmmm equilibration MD
&cntrl
ipimd=1, imin = 0,
irest = 0, ntx = 1, ntb = 0,cut = 999.0,
tempi = 300.0, temp0les=-1, temp0 = 300.0,
ntt = 3, gamma_ln = 30.0,
ntf = 2, ntc = 2, tol = 0.00001,
dt = 0.0001,
ntpr = 500, ntwr=500, ntwx = 500,
nstlim = 500000000,
ifqnt = 1,
/
&qmmm
qmmask=':*',
qmcharge=-1,
qm_theory='DFTB',
qmshake=0,
writepdb=1,
/
"
Are there some problems in my input file ?
Thanks for your advice ! .....
2008-09-21
cgji
发件人： David A. Case
发送时间： 2008-04-16 05:06:41
收件人： amber
抄送：
主题： Re: AMBER: Is it possible to run PIMD simulation with QM/MM potential in Amber10?
On Tue, Apr 15, 2008, cgji wrote:
>
> Is it possible to run Path-Integral Molecular Dynamics simulations with
> QM/MM potential in Amber10?
Yes...dac
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Received on Sun Sep 21 2008 - 05:10:51 PDT
