Thanks Justin for your help :-) Best regards, Fabian Casteblanco
On Fri, Aug 5, 2011 at 11:46 AM, Fabian Casteblanco <[email protected]> wrote: > 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] > -- 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
