Hello Everyone, I'm confused about Normal Mode Analysis of Gromacs. I have googled a lot but find little useful. My Gromacs was installed in a Linux cluster.
Follows is my steps to do normal mode analysis: • pdb2gmx -ignh -ff < forcefield > -f <protein.pdb> -o mut.gro -p topol.top • editconf -f mut.gro -o box.gro -d 1.5 • grompp -f em.mdp -c box.gro -p topol.top -o em.tpr • mdrun -s em.tpr -deffnm em -c em.g96 -v • grompp -f nm.mdp -c em.g96 -o nm.tpr --------------->WARNING 1 [file nm.mdp]: The switching range for PME-Switch should be 5% or less, energy conservation will be good anyhow, since ewald_rtol = 1e-05 I have taken advises from the forum that I should not genbox and should use cg instead steep for em in order to do Normal Mode Analysis, but now I am facing problem of PME-Switch. Does anyone have any experience on this? Thanks in advance. Kevin ==============Attached is em.mdp and nm.mdp========================= em.mdp define = -DFLEXIBLE constraints = none integrator = cg dt = 0.002 ; ps ! nsteps = 400 nstlist = 10 ns_type = grid rlist = 1.0 coulombtype = PME rcoulomb = 1.0 vdwtype = cut-off rvdw = 1.4 optimize_fft = yes emtol = 1000 emstep = 0.01 --------------------------------------- nm.mdp constraints = none integrator = nm dt = 0.002 ; ps ! nsteps = 400 nstlist = 10 ns_type = grid rlist = 1.2 coulombtype = PME-Switch rcoulomb = 1.0 vdwtype = Cut-off rvdw = 1.4 -- View this message in context: http://gromacs.5086.x6.nabble.com/Normal-Mode-Analysis-with-Gromacs-4-6-tp5013240p5013276.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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.