I notice two unsubmitted typos in the file egointer.F of CPMD-3.11.1 which interfere with the QM/MM calculation of Gromacs with CPMD.
1. In line 515 of egointer.F, please change: QINTM(3,I) by QINTM(2,I)
2. In line 538 of egointer.F, please change: QOUTR(3,I) by QOUTR(2,I)
These typos are now nullifying the electrostatic interaction of the QM with the INTERMEDIATE and OUTER layer MM atoms. QM/MM interaction with INNER layer MM atoms are not affected by these typos. NOTE that the MM atoms as seen by the QM are divided intoTHREE LAYERS so that simpler approximation may later be made for the QM/MM interaction with the intermediate and outer layer atoms.
p k biswas.
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