Re: [gmx-users] ligand-protein distance restraint

Pathumwadee Intharathep wrote: Dear Mark, I tried to make a hybrid [moleculetype] section that includes one protein and 4 ligands, it is very complicate way to do. I have to do mannaully to put [atoms], [bonds], [pairs], [angles] and [dihedral] for each ligand and need to re-number for all,

Re: [gmx-users] ligand-protein distance restraint

Pathumwadee Intharathep wrote: Dear Mark, I put #include "disre.itp" at the end of making a hybrid [molecule] section as you've suggested, I got the same error after grompp. No, you didn't put it at the end of a [moleculetype] section. These must all start and finish before the [system]

Re: [gmx-users] ligand-protein distance restraint

Pathumwadee Intharathep wrote: Dear gmx-users, Do you know how to make distance restraint between ligand and protein in gromacs? I have a chain of protein binds with 4 drugs in water-lipid box, the topology put below.. ; File 'top.top' was generated; Include forcefield parameters ; #i