SMD calculation radii

[Erik Lindahl]

I am calculating binding energies for drugs bound to proteins. These calculations are carried out in solution with water as solvent (SMD). The values ​​for the binding energy vary by several kcal/mol when I compare with the values ​​I get in GAMESS-US. For calculations in the gas phase, the results are the same. The difference is thus in the SMD. I therefore wonder which radii are used in NWchem and if there are other parameters that can affect the results.

Sincerely,

Erik

Input:

start 316-cis-complex

memory global 1000 mb stack 500 mb heap 500 mb

title "Energy calculation for 316-cis complex"
charge -1

geometry units angstroms print xyz noautosym nocenter noautoz
   C       66.10000       61.79000       62.18000
   C       65.95000       62.33000       63.59000
   O       65.68000       63.56000       63.72000
   O       66.14000       61.53000       64.55000
   C       56.47000       61.16000       57.96000
   C       57.77000       61.77000       58.50000
   O       57.97000       62.98000       58.42000
   N       58.66000       60.94000       59.07000
   C       61.15000       58.67000       60.89000
   C       61.81000       58.17000       62.04000
   C       58.38000       66.22000       58.39000
   C       59.93000       68.47000       58.64000
   C       60.48000       67.23000       58.98000
   C       63.57000       67.10000       63.33000
   C       62.09000       66.78000       63.60000
   C       60.48000       57.69000       59.98000
   C       61.91000       62.37000       60.99000
   N       62.90000       63.07000       61.55000
   N       60.98000       62.89000       60.17000
   C       61.08000       64.24000       59.97000
   C       62.94000       64.38000       61.26000
   N       62.03000       65.03000       60.51000
   C       61.86000       60.87000       61.41000
   N       60.10000       64.76000       59.18000
   N       64.00000       65.04000       61.78000
   N       61.20000       59.99000       60.62000
   C       62.52000       60.41000       62.58000
   C       64.09000       66.52000       61.97000
   C       62.49000       59.05000       62.89000
   C       59.70000       66.07000       58.86000
   C       57.87000       67.49000       58.06000
   N       58.68000       68.55000       58.22000
   C       64.44000       66.61000       64.49000
   O       63.68000       68.51000       63.30000
   F       61.33000       57.18000       59.07000
   F       59.47000       58.22000       59.27000
   F       59.94000       56.64000       60.62000
   C       56.43000       67.64000       57.67000
   F       55.62000       67.65000       58.74000
   F       55.99000       66.64000       56.88000
   F       56.15000       68.76000       56.99000
   H       61.78595       57.09736       62.26568
   H       57.75772       65.32066       58.28129
   H       60.50820       69.39976       58.72487
   H       61.50329       67.14186       59.35938
   H       61.90778       65.69463       63.71453
   H       61.45920       67.16024       62.77539
   H       61.77927       67.27727       64.53851
   H       59.40519       64.04032       58.91217
   H       64.62310       64.45663       62.40247
   H       63.08431       61.12134       63.19632
   H       65.15466       66.80062       61.87863
   H       63.53795       67.01296       61.14972
   H       63.01258       58.68188       63.77862
   H       64.57008       65.50855       64.51511
   H       64.00746       66.93900       65.45682
   H       65.45207       67.04553       64.39085
   H       63.65937       68.80845       64.21889
   H       66.86410       62.37169       61.62815
   H       55.62116       61.59921       58.51134
   H       66.38576       60.72349       62.18727
   H       65.15045       61.91720       61.62339
   H       56.35820       61.45354       56.90281
   H       56.43311       60.06078       58.04450
   H       59.53768       61.33212       59.44115
   H       58.51755       59.94117       59.12738
end

BASIS
 * library def2-TZVP
END

driver
 maxiter 999
 nptopt 999
end

scf
 direct
end

cosmo
 do_cosmo_smd true
 solvent water
end

dft
 maxiter 999
 xc m06
end

task dft energy

[Edoardo Aprà]

You could try to add the following options to the COSMO input section, as suggested in https://nwchemgit.github.io/COSMO-Solvation-Model.html#cosmo-usage-tips

minbem 3

ificos 1