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
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
/
And my prmtop file and initial coordinate file are listed in accessory. To solve this problem, I have test different values of n_partition parameter, but the results are almost the same¡£
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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- application/octet-stream attachment: disZNC.in
Received on Fri Apr 06 2018 - 05:00:02 PDT
