RE: [gmx-users] Problem with PME + test particle insertion

could be that in the meantime something broke because of changes in the pme code . Berk > Date: Fri, 8 Oct 2010 03:35:30 -0400 > From: kd...@princeton.edu > To: gmx-users@gromacs.org > Subject: [gmx-users] Problem with PME + test particle insertion > > Hello Gromacs users, &

[gmx-users] Problem with PME + test particle insertion

Hello Gromacs users, Recently I ran some test particle insertion simulations of TIP4P/2005 water to measure the chemical potential at 470 K and 0.861 g/cc. I found that the chemical potential was 20%-25% higher than literature values. I believe there may be a problem related to using PME with te