Dear Users, Why I run the command genbox -cp protein_box.gro -ci hfi.gro -nmol 1534 -cs spc216.gro -p control.top -o protein_mixsol.gro.
And the result show like below.: Grid: 15 x 15 x 11 cells nri = 9466, nrj = 77062 Try 9579box_margin = 0.45overlap: Neighborsearching with a cut-off of 0.48 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Cut-off's: NS: 0.48 Coulomb: 0.48 LJ: 0.48 System total charge: 0.000 Killed I already calculate the amount of no of molecule that I need to put for the co-solvent. Is there something wrong of my calculation? the formula is no.of molecule that need =( [ % need of hfi x density kg/m^3 x size of box m^3] / molecular weight g/mol ) x avogadro number -- Best Regards, Nur Syafiqah Abdul Ghani, Theoretical and Computational Chemistry Laboratory, Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor. 013-7188131 alternative email : syafiqahabdulgh...@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
