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keyword 'remo' in QM/MM
#26550 02/18/11 06:03 PM
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Hi,

In the squantum module there is an option 'remo'
which the manual describes as
REMOve: Classical energies within QM atoms are removed

What are these classical energies that are removed?

Thanks,

Mariangela

Re: keyword 'remo' in QM/MM
mariangela #26607 02/23/11 09:43 AM
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These are the normal terms that are in your PSF for these atoms (bonds, angles, dihedrals,...). There are other QM interface codes in CHARMM handle this differently.

Re: keyword 'remo' in QM/MM
BRBrooks #26615 02/23/11 05:56 PM
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In other words, with SQUANTUM one has to use REMO
to avoid double-counting these energies,is this correct?

Was the same true in the older QUANTUM module?

Thanks,

Mariangela


Moderated by  BRBrooks, lennart, rmv 

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