just have charmm27.ff/forcefield.itp #include your new files. If you want pdb2gmx to work, you will need to create the appropriate .rtp and/or .hdb files too -- Sent from my Android phone with K-9 Mail. Please excuse my brevity.
Fabian Casteblanco <fabian.castebla...@gmail.com> wrote: Hello all, I'm building a drug molecule using CHARMM parameters. The thing is that there is this new CGenFF (an extension of CHARMM, but very similar to the old CHARMM atom types http://mackerell.umaryland.edu/~kenno/cgenff/) that uses better parameters for drug-like molecules. I would like to use these new parameters for this drug molecule (pretty big molecule). I took all the parameter values from CGenFF and I converted them to values used by Gromacs and I formatted it just like the original ffcharm27.itp files found in Gromacs. The only thing is that when it comes to Lennard Jones,1-4 parameters, CHARMM gives you the actual individual value by atom whereas Gromacs has already all the pair listed values stored. Is there any way that I can place these 1-4 parameters in the drug.itp file itself and have Gromacs calculate the combinations just as it does for the regular LJ values? I have: -CgenFFbon.itp (bonded, angle, dihedral parameters,etc) -CgenFFnb.itp (nonbonded LJ values) -CgenFF.atp (atom type file) What exactly do I need to include on my drug.itp (or drug.top) file inorder so it can read these parameters from the files above? Thanks for anyones help! Greatly appreciated!! ;SAMPLE topology: ; ; ; Include forcefield parameters #include "charmm27.ff/forcefield.itp" #include "drug.itp" [ system ] ; Name DrugName [ molecules ] ; Compound #mols DDD 1 -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists