[gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?

Hi guys I am using the set of parameters that I added before and I am getting energy Conservation THANKS John -- View this message in context: http://gromacs.5086.x6.nabble.com/Have-your-ever-got-a-real-NVE-simulation-good-energy-conservation-in-gromacs-tp5008501p5008756.html Sent from the

Re: [gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?

With the verlet cutoff scheme (new in 4.6) you get much better control over the drift caused by (missed) short range interactions; you just set a maximum allowed target drift and the buffer will be calculated accordingly. Additionally, with the verlet scheme you are free to tweak the neighbor searc

[gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?

Hi Guys Thanks for your reply 1. Ok guys I will use the following Double precision gromacs dt=1fs pbc = xyz nstlist = 5 rlist= 1.7 rlist_long = 2.0 coulombtype = PME-Switch rcoulomb_switch = 1.2 rcoulo

[gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?

Hi John, I was dealing with this issue recently. Have you considered these points? 1. Run gromacs in double-precision (mdrun_d) 2. use PME-Switch for the treatment of the Coulombic interaction 3. follow the guidelines from here: http://www.gromacs.org/Documentation/Terminology/NVE