Hi GMX'ers, i've been reading some publications about QM MM calculatiosn intending to aplly this in my system. Since I'd read the GMX Manual and I have some doubts about this recent implemetationat the program. I'd compile the gromacs with MOPAC 2007 and when I tried to simulate at hybrid level my system: a polar drug and water. I noted interestingly differences at the results. When I applied the CHELPG charges at my drug the QM MM modules correspond to the intended, e.g, the g_rdf has not better than using mechanical simulations(it's obviously!). So I tried to use "0" charges in my drug and the results were identical to when I simulate the benzene (non-polar molecule) in water. So I think that GMX does not do QM MM calculations since the program "read" the charges at topology archives (*.itp) and this "dependency" complicate the results. Someone can help me? How can I solve this problem? Kind regards, Samuel Pita.
"Do not wear yourself out to get rich;do not trust your own cleverness. Cast but a glance at riches, and they are gone, for they will surely sprout wings and fly off to the sky like an eagle."(Proverbs 23:4-5) SAMUEL SILVA DA ROCHA PITA MSc UFRJ-Braz
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