Dear All, I am modelling a system of spherical beads (which I named as Fi) which only repulsive each other. I would highly appreciate if some one can have a look at the following topology which I created: (ficoll1.top) [ defaults ] ;nbfunc comb-rule gen-pairs 1 1 no
[ atomtypes ] ;name mass charge ptype c10 c12 Fi 6.000 0.000 A 0.000 14000 [ moleculetype ] ;name nrexcl Ficoll 0 [atoms] ;nr type resnr residue atom cgnr charge mass 1 Fi 1 Fi Fi 1 0.000 6.000 [ system ] ; name Ficoll [molecules] ; name number Ficoll 64 I also created another topology: (ficoll2.top) [ defaults ] ;nbfunc comb-rule gen-pairs 1 1 no #include "fi.itp" [ system ] ; name Ficoll [molecules] ; name number Ficoll 64 where fi.itp is the following: [ atomtypes ] ;name mass charge ptype c10 c12 Fi 6.000 0.000 A 0.000 14000 [ moleculetype ] ;name nrexcl Ficoll 0 [atoms] ;nr type resnr residue atom cgnr charge mass 1 Fi 1 Fi Fi 1 0.000 6.000 I expected that the simulation with the 2 topology files should gave the same results but they gave the different results, I don't understand what is wrong here. Thank you very much in advance. Best regards, *Lan Hoa* -- 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.