Dear Gromacs users
I am using amber99sb-ildn.ff force field for protein and I used GAFF for
ligand parameterization.
I tried different options e.g using constraint =all bonds as well as
h-bonds. Reducing the time step to 1 fs but still, I could not solve the
problem and get lincs warning production
Check the forcefield you are using is appropriate for your system or there
might be some problem with the ligand parameters.
On Tue, Mar 24, 2020 at 11:30 AM Sadaf Rani wrote:
> Dear Gromacs users
> I ran an MD simulation for 3ns and from the last coordinates started a free
> energy calculation
Dear Gromacs users
I ran an MD simulation for 3ns and from the last coordinates started a free
energy calculation for 3ns. My system is well equilibrated but after 710725
steps I am getting Lincs warning every time as below:-
WARNING: There are no atom pairs for dispersion correction
starting mdru
