[gmx-users] Topology file and itp file

[Mark Abraham]

Hi,

How are you assessing "different?"

Mark

On Thu, 20 Apr 2017 21:13 lan hoa Trinh <trinhlanhoa at gmail.com> wrote:

> 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-request at gromacs.org.
>