Dear Everyone: I need to calculate the free energy change of restraining the ligand in the binding site. I wonder if or not the restraint force can be directly controlled by the free energy code, which means by different lambda values. I checked the manual of gromacs 4.5.4 but can not found any clue for that. But I do think someone mentioned that it can be done in some version of gromacs. Does anyone can tell me if it is true? Thanks a lot!
-- Best regards, Hanzi Sun@HuangLab NIBS -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
