Re: [gmx-users] Viscosity in PE

2006-09-08 Thread Berk Hess
From: David van der Spoel <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: Discussion list for GROMACS users Subject: Re: [gmx-users] Viscosity in PE Date: Thu, 07 Sep 2006 19:36:34 +0200 Esther Caballero-Manrique wrote: You can calculate it from the ve

RE: [gmx-users] Viscosity in PE

2006-09-08 Thread Alessandro Mattozzi
] Viscosity in PE >From: David van der Spoel <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users >To: Discussion list for GROMACS users >Subject: Re: [gmx-users] Viscosity in PE >Date: Thu, 07 Sep 2006 19:36:34 +0200 > >Esther Caballero-Manrique wrote: >

Re: [gmx-users] Viscosity in PE

2006-09-07 Thread Berk Hess
From: David van der Spoel <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: Discussion list for GROMACS users Subject: Re: [gmx-users] Viscosity in PE Date: Thu, 07 Sep 2006 19:36:34 +0200 Esther Caballero-Manrique wrote: You can calculate it from the ve

Re: [gmx-users] Viscosity in PE

2006-09-07 Thread David van der Spoel
Esther Caballero-Manrique wrote: You can calculate it from the velocity autocorrelation function, which can be calculated using the g_velacc. The friction can be calculated from the integral of the velocity autocorrelation function (friction=3KbT/(integral of vacf)) and then the viscosity can b

Re: [gmx-users] Viscosity in PE

2006-09-07 Thread Esther Caballero-Manrique
You can calculate it from the velocity autocorrelation function, which can be calculated using the g_velacc. The friction can be calculated from the integral of the velocity autocorrelation function (friction=3KbT/(integral of vacf)) and then the viscosity can be calculated using Stoke's equati

[gmx-users] Viscosity in PE

2006-09-07 Thread Alessandro Mattozzi
Title: Viscosity in PE Dear Gromacs-users I have already run some MD, both in NVT and NPT, of Polyethylene (1000 atoms-backbone). I would like to estimate the viscosity of my systems. Is it possible even if it is a rubbery solid? Which method is the most suitable? Regards Alessandro Mattoz