[gmx-users] ATOMTYPES directive

Mark Abraham mark.j.abraham at gmail.com
Sun Sep 10 13:19:45 CEST 2017


Not all force fields have all those fields, so GROMACS uses scanf style
pattern matching. Look at the tables in chapter five of the reference
manual for details.


On Fri, 28 Jul 2017 17:10 lan hoa Trinh <trinhlanhoa at gmail.com> wrote:

> Dear Gromacs community,
> In the [ atomtypes ] directive, according to Gromacs manual, it should have
> 7 seperated fields, which are name, at.num, mass, charge, ptype, c6, c12.
> However, when I remove the field of at.num, Gromacs still works without
> notifying any error. If I insert 2 fields more, it still doesn't notify
> error. Only when I insert 3 fields more, it start notifying error.
> I don't understand how Gromacs read through all the parameters and
> determine what is c6, c12, etc...
> I am looking forward to hearing from you.
> Thank you very much in advance.
> Best regards,
> *Lan Hoa*
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