[gmx-users] Generating topology for a HEM protein with CHARMM27

zeineb SI CHAIB zeineb-14 at hotmail.com
Fri May 13 10:55:09 CEST 2016

@ Justin

Dear Justin, 

Thank you very much for your orientation and help. 

I visited CHARMM-GUI website and I found interesting tutorials for my HEM-protein but before going further I would like to know if it's feasible to use CHARMM GUI for my Hem-Protein and  include after my substrate (amino-acide) and a cofactor (Tetrahydrofolat) If yes, How can I do it? Any advices, tipes?  After all, my goal is to simulate this hole system on GROMACS. 

NB: I also have problems with generating the topology of tetrahydrofolate from the website that you recommended 'https://cgenff.paramchem.org/initguess/#20160513/THF_zinc_4228237.str' in a another post and I just added a comment)).

Thank you very much for your help. 



More information about the gromacs.org_gmx-users mailing list