hi GMX user please help me i want to simulated a protein-ligand complex. This complex has previously been studied experimentally. I draw and opt this ligand by Gaussian software. i get the native protein of RCSB. i dock my ligand in the active site of the protein and select the best pose. This pose was almost close to the experimental structure, but not much. i run 10ns simulation but the simulation results were not close to the experimental results, especially conformation of the ligand in the active site of the protein.
I sincerely request your help. thanks a lot -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
