Dear Markus,
The answer to all your questions below is 'yes'. You got everything right.
Ross will send a more detailed email for anybody that didn't understand it so far.
All the best,
Andy
For reference the links to earlier posts:
http://archive.ambermd.org/201010/0503.html
http://archive.ambermd.org/201011/0098.html
On Dec 16, 2010, at 7:49 AM, Markus Kaukonen wrote:
> Dear Amber,
>
> This issue has already been dealt with on this list, but I did not
> quite get it, so here we go again:
>
> In QM/MM calculation with DFTB as QM engine one gets output like (with Amber10)
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 -2.1816E+04 1.7957E+01 1.4342E+02 C36 12502
>
> BOND = 2156.1278 ANGLE = 6029.2390 DIHED = 9228.7109
> VDWAALS = -7560.4126 EEL = -52399.6187 EGB = -5475.9033
> 1-4 VDW = 2123.9140 1-4 EEL = 37427.0797 RESTRAINT = 0.0000
> DFTBESCF= -13345.6223
>
> Question: What is included in the term 'DFTBESCF'
> Is it only the QM energy of the QM region (terminated with H atoms)
> and electrostatic interaction of QM nuclei and electron cloud with
> unscaled point charges of the MM region?
>
> Vdw interaction between QM and MM region is in included into 'VDWAALS'
> and '1-4 VDW' ?
> Possible bond, angle and dihedral terms between QM and MM regions are
> included into the classical terms (BOND, ANGLE, DIHED)?
> Solvation energy of QM region is in included into EGB ?
>
> Did I get it right?
>
> terveisin, Markus
--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Dec 16 2010 - 14:30:03 PST
