[gmx-users] Reparametrization of ligan topology

[DEEPANSHU SINGLA]

>
> I have generated the ligand topolgy by following the steps mentioned in
> the gromacs tutorial and using charmm CGenFF.  The penalty scores is more
> than 50. I tried to follow the tutorial for reparameterization (available
> on the MacKerell lab website). I couldn't follow the tutorial properly
> because of its complex nature.


I am a student trying to learn GROMACS. It will be extremely useful if
someone could guide me in detail on how to optimize the parameters.

I will be extremely grateful for your help. I am attaching the file for
reference.