Quality of dreiding force field vs. MMFF94

Hi,


I just checked the Dreiding force field energies from cxcalc and molconvert vs. the MMFF94 validation set from MMFF94 Validation Suite from http://ccl.net/cca/data/MMFF94/ but none of the energies matched. Dreiding is from 1990 and MMFF94 is from 94 so I guess there will be a new implementation PPT ? Can I enhance the quality or is it better to wait for the enhanced implementation?











Kind regards


Tobias Kind

Hi Tobias,





The implementation of MMFF94 is on the way, we expect it to be released early next year.





Best wishes,





Ödön

TobiasKind wrote:

Hi, I just checked the Dreiding force field energies from cxcalc and molconvert vs. the MMFF94 validation set from MMFF94 Validation Suite from http://ccl.net/cca/data/MMFF94/ but none of the energies matched. Dreiding is from 1990 and MMFF94 is from 94 so I guess there will be a new implementation PPT ? Can I enhance the quality or is it better to wait for the enhanced implementation? Kind regards Tobias Kind

Hi Ödön,


thanks for the reply. It would also be nice to include a proper help file with the elements of the parametrization file (which ones are allowed) and maybe some errors on the mentioned test set or even larger sets. I dont know If you plan semiempirical methods, but I think people would rather stick to other established programs like gamess or gamess-US or fujitsu-cache.


Tobias

Hi Tobias,





Thanks for your comment. The current implementation has hard-coded parameters but for the next version the parameter set will be optionally taken from an XML file.


We do not have plans to write our own QM code (semiempirical or other) due to already available programs, however, some input-output level connection may arrive. This is question of user demand and capacity constraints.





Best wishes,





Ödön

TobiasKind wrote:

Hi Ödön, thanks for the reply. It would also be nice to include a proper help file with the elements of the parametrization file (which ones are allowed) and maybe some errors on the mentioned test set or even larger sets. I dont know If you plan semiempirical methods, but I think people would rather stick to other established programs like gamess or gamess-US or fujitsu-cache. Tobias

Hello


Is there any (experimental) MMFF code available now? Would be nice.





Regards


lorenz

Dear Lorenz,





Currently no MMFF is available in Marvin. You can only use the Dreiding force field.





bye,


Gabor