Hi all, I went through the manual and couldn't find any definite answers to the following questions.
First, I wonder if the reference positions of position restraints, not just the force constants, of different replicas are exchanged in hamiltonian exchange based on restraint-lambdas? For example, if I have 1 molecule that has 2 structures, say, A and B and the following 2-component restraint-lambdas: 1.0 1.0 with replica 0 starting in A and replica 1 in B, would the exchange between replica 0 and 1 yield anything meaningful ? In other word, would the relaxation towards the other structure occur in both states once an exchange was accepted? Another question is what types of restraints can restraint-lambdas act on? For example, bond/angle/distance/position restraints, COM-pulling potential ? Thanks, Dejun -- View this message in context: http://gromacs.5086.x6.nabble.com/restraint-lambdas-for-position-restraints-in-hamiltonian-exchange-tp5010322.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
