[gmx-users] Regarding .itp file to the system

[Alex Mathew]

Justin,
Thanks for your quick reply
so how i should proceed with .itp file as per your tutorial .gro file is
required ,if i add "new.itp" to topol.top there might be problem that atom
number mismatch between the conf.gro which produced for protein alone

When i tried to load mol2 file in charmmgui it gives an error

here is a mismatch in the order of ligand heavy atoms in between the
sdf/mol2 file and the original PDB file.

when i corrected mol2 file manually it shows error

so in either way how i should proceed,?

https://www.mail-archive.com/gromacs.org_gmx-users@maillist.sys.kth.se/msg16288.html