Hello all, I'm having trouble finding information that explains the relationship between 1,4 pair interactions and dihedrals. I'm building a drug molecule using CGenFF, and extension of CHARMM27 and since the drug is a bit complex, it has several dihedral parameters that are missing. I ran them with the missing parameters and then I reran it with estimated parameters based on other dihedral parameters for similar dihedrals and they look somewhat similar but still have noticeable differences.
>From what I understood, the 1,4 pair interactions should already be setting most of the dihedral angles up and the dihedrals are simply added energy consequences inorder to keep the specified torsion angle. Is this the correct way 1,4 pair interactions and dihedrals work together? Also, if I were to simply run without using the dihedral parameters, would it make a huge difference when extracting themodynamics information from a mixture of this single drug molecule in different types of solvent? Thank you all for sharing your expertise. It's greatly appreciated. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: [email protected] -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
