Is there any possible to run qmd module collaborated with SMD model?
Clicked A Few Times
4:03:19 AM PST - Wed, Dec 4th 2019
I want to add solvent to the simulation system. Is there any hybrid approach to do qmd?

Forum Regular
7:32:16 AM PST - Thu, Dec 12th 2019
The qmd module is compatible with the implicit solvation models (COSMO, SMD)

Clicked A Few Times
7:54:40 PM PST - Thu, Dec 12th 2019
Quote:Sean Dec 12th 6:32 am
The qmd module is compatible with the implicit solvation models (COSMO, SMD)


Thank you for your reply. But I am still confused about the documentation. Could you provide a simple input to show how to do the hybrid method? That would be very helpful.

Forum Regular
5:16:48 AM PST - Fri, Dec 13th 2019
You just combine the pieces that you want.

echo 
start
charge -1
geometry nocenter
C    0.512211   0.000000  -0.012117
C   -1.061796   0.000000  -0.036672
O   -1.547400   1.150225  -0.006609
O   -1.547182  -1.150320  -0.006608
F    1.061911   1.087605  -0.610341
F    1.061963  -1.086426  -0.612313
F    0.993255  -0.001122   1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
 XC m06-2x
end
cosmo
 do_cosmo_smd true
 solvent water
end
qmd
  nstep_nucl  200
  dt_nucl     10.0
  targ_temp   200.0
  com_step    10
  thermostat  svr 100.0
  print_xyz   5
end
task dft qmd

Clicked A Few Times
6:59:13 PM PST - Fri, Dec 13th 2019
Quote:Sean Dec 13th 4:16 am
You just combine the pieces that you want.

echo 
start
charge -1
geometry nocenter
C    0.512211   0.000000  -0.012117
C   -1.061796   0.000000  -0.036672
O   -1.547400   1.150225  -0.006609
O   -1.547182  -1.150320  -0.006608
F    1.061911   1.087605  -0.610341
F    1.061963  -1.086426  -0.612313
F    0.993255  -0.001122   1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
 XC m06-2x
end
cosmo
 do_cosmo_smd true
 solvent water
end
qmd
  nstep_nucl  200
  dt_nucl     10.0
  targ_temp   200.0
  com_step    10
  thermostat  svr 100.0
  print_xyz   5
end
task dft qmd


Thanks a lot!


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