[gmx-users] g_velacc problem

Hi Florian, in fact I had already realized that it was possible to calculate the VACF without using the -m option (although this option was important for my calculations). I have not received any attachment, have you send me something? If necessary, please, send it to my email. Following your

Re: [gmx-users] g_velacc problem

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/12/2010 11:12 PM, Eudes Fileti wrote: Hi everybody, I'm trying to use g_velacc to calculate the diffusion coeficient for my solute. For this, I performed a simple simulation to test such tool. 1000 water molecules, NPT ensemble

[gmx-users] g_velacc problem

Hi everybody, I'm trying to use g_velacc to calculate the diffusion coeficient for my solute. For this, I performed a simple simulation to test such tool. 1000 water molecules, NPT ensemble positions and velocities colected every 0.01ps Gromacs 4.5. However, once I run: g_velacc -f traj

[gmx-users] g_velacc problem

Hi all, I am trying to do velocity auto-correlation function(VACF) for the 'oxygen atom' present in a 63 Ang. cubic water box, simulated upto 500ps. And the velocities are stored at every 5fs. While doing the analysis(g_velacc), it got struck at 400ps, since if felt it is mainly due to the