From NWChem
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| 3:19:00 AM PST - Tue, Feb 28th 2012 |
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Dear all,
I want to calculate some force field parameters, like charges, bonds, angles, I believe that NWchem can do it. But I don't have a general idea of how to extract these parameters from a QM/MM calculations, so could someone give me some suggestions? Each advice will be highly appreciated.
Best Regards,
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| 7:34:48 AM PST - Thu, Mar 1st 2012 |
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| The QM/MM calculations in NWChem use the MM parameters but do not generate them. MM parameters are obtained from the ab initio calculations of energies, structures and vibrational frequencies. You should probably read one of the tutorials on MM force field development.
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| Mark
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Just Got Here
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| 3:09:12 AM PST - Wed, Mar 7th 2012 |
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Quote:Mark cunningham Mar 1st 2:34 pmThe QM/MM calculations in NWChem use the MM parameters but do not generate them. MM parameters are obtained from the ab initio calculations of energies, structures and vibrational frequencies. You should probably read one of the tutorials on MM force field development.
Thanks very much for your reply!
I know that QM/MM calculations in Nwchem just use the parameters in Nwchem for the MM parts. But can MM parameters for the QM part be generated by QM/MM calculations? And how should I derive it? Thanks very much!
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