Hello, I have created parmtop and inpcrd files of mof in amber18 but now i want to convert these files into lammps format. Can anyone help me for this conversion. Thanks in advance. 2 posts - 2 participants Read full topic

Hello, I am using lj/cut/tip4p/long pair style. The data file with initial configuration has TIP4P2005 water (dummy atom not specified). I am getting the following warning, which implies that LAMMPS is not creating the dummy atom with the negative charge for the water model: WARNING: System is not charge neutral, net charge = 111.28 (src/kspace.cpp:327) The simulation box has on…

Hi all, I tried to simulate a polymer-water-ion system. When I used tip5p water model and only the NVT ensemble, the simulation ran well but the whole complexes showed an obvious and large translation away from the unit cell from the trajectory visualisation. And it seemed all the components(polymer+water+ions) moved simultaneously. But I didn’t see such a large translation when I…