Dear all, Hope you are doing very well. How do I calculate the pulling work (Wpull) (pulling a ligand out from a protein) from a steered MD with gromacs.
Thanks Best regards -- Bakary N’tji DIALLO PhD Student -- 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 [email protected].
