Re: [gmx-users] Charge Correction using HF method

On 12/16/16 2:54 AM, tasneem kausar wrote: Dear 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

[gmx-users] Charge Correction using HF method

Dear 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 Tasneem --