AMBER Archive (2008)

Subject: Re: AMBER: Is it possible to run PIMD simulation with QM/MM potential in Amber10?

From: cgji (cgji_at_itcc.nju.edu.cn)
Date: Sat Sep 20 2008 - 11:22:07 CDT

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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