Hi gmxusers, <br>i have used below parameters those what you suggested , <br><br>title = popc restrained<br>define = -DPOSRES <br>constraints = all-bonds<br>integrator = md<br>
dt = 0.002 ; ps !<br>nsteps = 10000 ; total 20 ps.<br>nstcomm = 1<br>nstxout = 50<br>nstvout = 1000<br>nstfout = 0<br>nstlog = 10<br>
nstenergy = 10<br>nstlist = 10<br>ns_type = grid<br>rlist = 0.9<br>coulombtype = PME<br>rcoulomb = 0.9<br>rvdw = 1.4<br>pbc = xyz<br>
; Berendsen temperature coupling is on in two groups<br>Tcoupl = Berendsen<br>tc-grps = POPC Protein SOL_Cl<br>tau_t = 0.1 0.1 0.1<br>ref_t = 310 310 310<br>
; Anisotropic pressure coupling is now on<br>Pcoupl = parrinello-rahman<br>pcoupltype = anisotropic<br>tau_p = 1.0 1.0 1.0 0 0 0<br>compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0<br>
ref_p = 1.0 1.0 1.0 0 0 0<br>; Energy monitoring<br>energygrps = POPC Protein SOL_Cl<br>; Generate velocites is on at 300 K.<br>gen_vel = yes<br>gen_temp = 310<br>
gen_seed = 173529<br>~ <br>~ <br>
but still i am getting "tilting structure of POPC" except water and protein stucture( fine) . I am using protein restrain force 1000 and my system box size is 7nm.<br>Pls help me.......<br>