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
wrote:
> See ligpargen online server to find out opls file format. Here you have to
> draw
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
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
