Hi Gromacians<br><br>I want to create a liquid-liquid interface and study its properties. Hence i combined two boxes ( say water and DCE). The two boxes are well equilibrated before merging and i created an interface. Now i want to perform energy minimisation for the interface by appling pbc in the xy direction and using walls. ( If i apply pbc in all the directions i get two interfaces where as i need only one interface hence i am applying it only on the xy direction and removing the boundary condition in the Z direction.).When i performed the energy minimisation for the interfacial system but i found that my system is exploding (several PDB files are written while running mdrun is executed) and i dont know why?.There is no issue when i use pbc in all directions. below is my em.mdp file. any help is highly appreciated.<br>
<br>integrator = steep <br>emtol = 40.0 <br>emstep = 0.01<br>nsteps = 10000 <br>nstxout = 100 <br>nstvout = 100 <br>nstfout = 100 <br>nstlog = 100 <br>
nstenergy = 100 <br>nstlist = 5 <br>ns_type = grid <br>rlist = 1.0 <br>coulombtype = PME <br>rcoulomb = 1.0 <br>vdwtype = Cut-off <br>rvdw = 1.0 <br>
ewald_geometry = 3dc<br>nwall = 2<br>wall_type = 9-3<br>wall_r_linpot = 1<br>wall_atomtype = opls_966 opls_968<br>wall_density = 9-3 9-3<br>wall_ewald_zfac = 3<br>pbc = xy <br>fourierspacing = 0.18 <br>
<br><br>Regards<br>Vinoth<br>