Hi, Sorry to bother you. Recently, I have encountered a problem when running free energy calculation of a dna-ligand complex system. The structure start to getting weird when I try to specify the two state (A,B) in the topology file, which is never spotted in the unconstrained MD simulations.
The version I am using is 4.6.7 and the force constant is 1000/nm/rad^2. Could you help me with that? Cheers Xiaotong Xiaotong Zhang PGR student x...@st-andrews.ac.uk<mailto:x...@st-andrews.ac.uk> School of Chemistry, University of St Andrews Purdie Building, North Haugh St Andrews, KY16 9ST -- 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.
