RE: [gmx-users] Test Particle Insertion Problem-Gromacs 4.0.3

cules that are small enough to fit into spontaneously occurring cavities. Berk > Date: Fri, 15 May 2009 07:50:52 +1000 > From: mark.abra...@anu.edu.au > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Test Particle Insertion Problem-Gromacs 4.0.3 > > Harry Saavedra wrote: &

[gmx-users] Test Particle Insertion Problem-Gromacs 4.0.3

Dear All, I run a test molecule insertion simulation using Gromacs 4.0.3. All the molecules of the system work with two energy groups (two tabulated potentials), and every atom belongs to a different charge group; but Gromacs shows an error message: > grompp... > mdrun ... Program mdrun, VE

[gmx-users] Problems with tabulated potentials

Dear all; I ran a simulation using two tabulated potentials for two energy groups but it seems that Gromacs is not generating any potential because LJ energies = 0. in every step. The groups are TET and HS and they are represented in index.ndx. Their tabulated potentials are table_TET_T