rds,
I recommend that you read the paper by Hess (JCP 2002) about viscosity.
Payman
-Original Message-
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org]
On Behalf Of Dallas Warren
Sent: September 29, 2010 7:11 PM
To: Discussion list for GROMACS users
Subject: RE: [
-
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org]
On Behalf Of Dallas Warren
Sent: September 29, 2010 7:11 PM
To: Discussion list for GROMACS users
Subject: RE: [gmx-users] viscosity calculation_2
Sorry, haven't looked at these files before so this might not be the
case,
Sorry, haven't looked at these files before so this might not be the
case, but doesn't the top of the .xvg file explain what each column is?
Catch ya,
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville V
: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org]
On Behalf Of David van der Spoel
Sent: September 29, 2010 2:07 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] viscosity calculation_2
On 2010-09-29 22.00, Payman Pirzadeh wrote:
> Adding to my previous comme
On 2010-09-29 22.00, Payman Pirzadeh wrote:
Adding to my previous comments, It looks like that the third column is the
appropriate one to plot. However, I tried to use g_energy -b 0 -e 2 to
take the whole trajectory (2 ps) rather than half of the frames. But,
still g_energy take half of t
Adding to my previous comments, It looks like that the third column is the
appropriate one to plot. However, I tried to use g_energy -b 0 -e 2 to
take the whole trajectory (2 ps) rather than half of the frames. But,
still g_energy take half of the frames. This has caused improper convergenc
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