Re: [gmx-users] ligand problem

Hi, Parmbsc0 is extension of parm99 force-field for which HF/6-31G* was used for charge calculations. Therefore, HF/6-31G* should be used for the RESP calculations. With best regards, Rajendra -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users

[gmx-users] ligand problem

Hi gmx-users  I'm going to study the molecular dynamics of DNA-ligand interaction. I prepared the DNA topology by using the parmbsc0 force field and the ligand by the GAFF force field.  My question is: what level of theory (HF/6-31G* or B3lyp/6-31G*) is needed for RESP calculation? can someone h

[gmx-users] ligand problem

Hi gmx-users I prepared the DNA topology by using the parmbsc0 force field. I want to apply the GAFF force field for the ligand by using the antechamber module of ambertools13. I optimized my ligand by Gaussian program at B3lyp/6-31G* in solvent (water) phase, but I don't know how to calculate R