[AMBER] Questions about SEBOMD with Divide and Conqure method

From: Mingyuan <ming_yxu.163.com>
Date: Fri, 6 Apr 2018 19:47:10 +0800

Dear Amber members:

 

I have meet several questions about SEBOMD with Divide and Conqure SCF
method, i want to test the efficiency of this method, so i just simply
prepare a water in gas phase, the mdout file is stopped at this place:

 

   4. RESULTS

---------------------------------------------------------------------------- 
----
 
|  # of SOLUTE  degrees of freedom (RNDFP):       9.
|  # of SOLVENT degrees of freedom (RNDFS):       0.
|  NDFMIN =       9.     NUM_NOSHAKE =      0     CORRECTED RNDFP =       9.
|  TOTAL # of degrees of freedom (RNDF) =       9.
 ---------------------------------------------------
 
     eedmeth=4: Setting switch to one everywhere
 
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST =          0
| TOTAL SIZE OF NONBOND LIST =          0
 
The sander program still work on the background and there are not any other
output files. I am puzzled with this strange question. My calculations could
finished using SEBOMD with option 'method 0' quickly but failed with option
¡®method 1¡¯. And my md.in file is shown as follows:
 
heat ras-raf
 &cntrl
  imin=0,irest=0,ntx=1,
  nstlim=1,dt=0.000001,
  ntc=1,ntf=1,
  cut=999, ntb=0,
  ntpr=1, ntwx=1,
  ntt=3, gamma_ln=2.0,
  tempi=300.0, temp0=300.0,
  ifqnt=1
 /
  &qmmm
    qm_theory='SEBOMD'
  /
  &sebomd
    hamiltonian='AM1'
    charge=0
    method=1
    dbuff1=6.0
    dbuff2=0.0
    ncore=1
 /
 
     Are there any mistakes in my md.in file? 
     Could you help me? It's really my honor to receive any letter from
you£¬thank you ¡£
                             Best wishes for you! 
 
Mingyuan
 
2017.12.18
 
 
 
 
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Received on Fri Apr 06 2018 - 05:00:03 PDT
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