[gmx-users] topol. top file

[KRISHNA PRASAD GHANTA]

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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