Re: [gmx-users] diffusion, g_msd and trestart

Enemark Soeren wrote: -Original Message- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of David van der Spoel Sent: Monday, July 27, 2009 5:12 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] diffusion, g_msd and trestart Enemark

RE: [gmx-users] diffusion, g_msd and trestart

-Original Message- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of David van der Spoel Sent: Monday, July 27, 2009 5:12 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] diffusion, g_msd and trestart Enemark Soeren wrote: > D

RE: [gmx-users] diffusion, g_msd and trestart

-Original Message- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of David van der Spoel Sent: Monday, July 27, 2009 5:12 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] diffusion, g_msd and trestart Enemark Soeren wrote: > D

RE: [gmx-users] diffusion, g_msd and trestart

> Date: Mon, 27 Jul 2009 11:12:16 +0200 > From: sp...@xray.bmc.uu.se > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] diffusion, g_msd and trestart > > Enemark Soeren wrote: > > Dear all, > > > > I am trying to calculate diffusion coefficients for a s

Re: [gmx-users] diffusion, g_msd and trestart

Enemark Soeren wrote: Dear all, I am trying to calculate diffusion coefficients for a system of (30) glycine molecules in a box with (1000) water. After running: g_msd –f md.xtc –s md.tpr –mol –n molindex.ndx I get a list of diffusion coefficients – one for each glycine molecule. I

[gmx-users] diffusion, g_msd and trestart

Dear all, I am trying to calculate diffusion coefficients for a system of (30) glycine molecules in a box with (1000) water. After running: g_msd -f md.xtc -s md.tpr -mol -n molindex.ndx I get a list of diffusion coefficients - one for each glycine molecule. I then calculate the average a