RE: [gmx-users] Problems of test particle insertion with gromacs 4.0

. But for convergence it is also required that you have enough sampling of your original system in and over all your frames. Berk Date: Mon, 3 Nov 2008 22:37:57 +0800 From: [EMAIL PROTECTED] To: gmx-users@gromacs.org Subject: [gmx-users] Problems of test particle insertion with gromacs 4.0 Hi all

[gmx-users] Problems of test particle insertion with gromacs 4.0

Hi all, I'm trying to use gromacs 4.0 to carried out some calculations with test particle insertion algorithm. Here are my operations: 0. Carried out a common NPT simulation with N molecules, I got the .trr file; 1. prepare .top and .gro with N+1 molecules (including the test particle);