Hello Users, I am using AMBER99SB-parmbsc0 ff and in my mdp file I put the cut-off as 1.4 nm
However, during grompp and mdrun command execution this message is written in the screen output file : Largest charge group radii for Van der Waals: 0.040, 0.040 nm Largest charge group radii for Coulomb: 0.079, 0.079 nm Calculating fourier grid dimensions for X Y Z Using a fourier grid of 64x64x128, spacing 0.116 0.116 0.116 What is with the this charge group radius ? Is this system specific or does this depend on the ff only? I read the original AMBER99SB paper and found that they used a cut-off of 0.8 nm for all non-bonded interactions. Please explain. Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
