[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

RE: [gmx-users] Overflow problem with test-particle insertion

Hi, Thank you for taking the time to fix the issue. I would be very interested in testing out the modified code, but unfortunately I have had some difficulties compiling the Gromacs code obtained straight from GIT. In particular, I encounter the following error:

[gmx-users] Overflow problem with test-particle insertion

Hi, Thank you for taking the time to fix the issue. I would be very interested in testing out the modified code, but unfortunately I have had some difficulties compiling the Gromacs code obtained straight from GIT. In particular, I encounter the following error:

[gmx-users] Overflow problem with test-particle insertion

Hello Gromacs users, I sent a message to the list in June describing what appeared to be a float overflow issue with the energy calculation for test-particle insertions: http://lists.gromacs.org/pipermail/gmx-users/2010-June/052213.html. I have recently tried the test-particle insertion mode in

[gmx-users] Overflow problem with test-particle insertion

Hello Gromacs users, I've been doing some simple NVT simulations of Lennard-Jones particles using the built-in 12-6 potential and a tabulated version (vdwtype=user) of this same potential. Both give practically identical results for the density and pressure, but differ in the chemical potential