[gmx-users] Charge Correction using HF method

tasneem kausar tasneemkausar12 at gmail.com
Fri Dec 16 08:54:50 CET 2016

Justin Sir

I am doing protein and drug MD simulation. I have generated the itp file of
drug from PRODRG. I have calculated the charge on the atom using HF/6- 31G*
basis set from orca3.0. Is this a right protocol to use it in GROMACS for
the charge correction.

With Regards

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