Hello sir, Thanks for your suggestion.Then as u suggested i start the work from scratch and did the equilibriation again, there is nothing wrong with the topology also because it was taken from tiemann's website.The only message that it gives after equlibriation run is
"Steepest Descents converged to machine precision in 159 steps, but did not reach the requested Fmax < 1e-05. Potential Energy = -3.3737231e+05 Maximum force = 2.6356035e+03 on atom 4665 Norm of force = 1.2290095e+04" do i have to upgrade to double precision for simuating dppc bilayer?but many of them worked fine with single precision alone. When i proceded with the production run, again either its not giving run with 50000 steps or when i reduced step from 50000 to 50 to check what's the output then it gives me an error saying " Warning: pressure scaling more than 1%, mu: 1.12479 1.12479 1.00476 Back Off! I just backed up step7018.pdb to ./#step7018.pdb.1# Wrote pdb files with previous and current coordinates Segmentation fault " since its giving an error with pressure scaling, the parameter that i need to adjust is ref_p??by default i said that to 1.0?Now what value i have to change. I willl be really thanful if you have a look at the segmentation fault also. title = Yo cpp = cpp include = define = integrator = md tinit = 0 dt = 0.005 nsteps = 50000 init_step = 0 comm-mode = Linear nstcomm = 1 comm-grps = system nstxout = 200 nstvout = 0 nstfout = 0 nstcheckpoint = 1000 nstlog = 100 nstenergy = 100 nstxtcout = 1000 xtc-precision = 1000 nstlist = 10 ns_type = grid pbc = xyz rlist = 1.0 domain-decomposition = no coulombtype = Cut-off rcoulomb-switch = 0 rcoulomb = 1.0 epsilon-r = 1 vdw-type = Cut-off rvdw-switch = 0 rvdw = 1.0 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 Pcoupl = berendsen Pcoupltype = semiisotropic tau_p = 0.5 0.5 0.5 compressibility = 4.5e-5 4.5e-5 4.5e-5 ref_p = 1.0 1.0 1.0 andersen_seed = 815131 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
