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

Alex Mathew alexmathewmd at gmail.com
Wed Dec 9 18:57:18 CET 2015

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,?


More information about the gromacs.org_gmx-users mailing list