[gmx-users] topol. top file

[Dhrubajyoti Maji]

Thanks for your answer. Actually, it was the force field paper which I was
considering, printed this wrong. Now the problem is sorted.
Thanks again.

On Sun, 28 Jul 2019 at 08:37, KRISHNA PRASAD GHANTA <chemkrish18 at gmail.com>
wrote:

> See ligpargen online server to find out opls file format. Here you have to
> draw your require structure then generate smile sequence set charge and
> select optimization level it will generate corresponding ff in opls format.
> Finally you have to change sigma and epsilon and bonded parameters you will
> get your opls ff. I hope it will help you
>
> On Fri, Jul 26, 2019, 12:43 Dhrubajyoti Maji <dmaji43 at gmail.com> wrote:
>
> > Dear gromacs users,
> >                  I am writing the top file for liquid acetamide system
> for
> > OPLS FF. I am confused with the [pairs] section. Should I give the 1-4
> > atom numbers here or left it empty for OPLS to calculate this by itself ?
> > Another question is, in [ atomtypes] section what should be written
> first ,
> > sigma or epsilon ?
> > Thanks and regards
> > Dhrubajyoti Maji
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