On 2010-09-30 19.36, Payman Pirzadeh wrote:
It does not explain for all files or all columns. For example, in the
evisco.xvg, the following lines are written, but there are 5 columns (one of
which is time). What are the rest? And the unit of the column (written
below) is not clear to me.
@ title "Shear viscosity using Einstein relation"
@ xaxis label "Time (ps)"
@ yaxis label "(kg m\S-1\N s\S-1\N)"
Same column are in the eviscoi.xvg (below).
@ title "Shear viscosity integral"
@ xaxis label "Time (ps)"
@ yaxis label "(kg m\S-1\N s\S-1\N ps)"
I do not exactly know the relation between the two files and how I should
use them. Also, the enecorr.xvg looks like to be a correlation function. But
its unit is not clear and I do not know how to use it.
I will be appreciated if you could clarify them.
Regards,
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: [gmx-users] viscosity calculation_2
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 VIC 3010
dallas.war...@monash.edu
+61 3 9909 9304
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
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