Hello Fellow Users, I have a doubt about the mdp option in case of constant velocity pulling / Umbrella pulling simulation.
pull = umbrella pull_geometry = distance ; simple distance increase pull_dim = N N Y pull_start = yes ; define initial COM distance > 0 pull_ngroups = 1 pull_group0 = Chain_B pull_group1 = Chain_A**pull_rate1 = 0.01 ; 0.01 nm per ps = 10 nm per ns **pull_k1 = 1000 ; kJ mol^-1 nm^-2* Pull_rate1 = velocity variable for CVP Pull_k1 = is this option is for constant force pulling OR THIS IS SPRING CONSTANT FOR THE VIRTUAL SPRING??? because i am trying to follow Justin's umbrella sampling tutorial and when i remove this PULL_K1 option...then the COM Pull Energy ... does not change and the ligand never get pulled away.?? guys Please help me out here. Thank you in Advance. cheers Raghav -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
