On 4/29/2011 10:34 AM, shikha nangia wrote:
I want the velocity autocorrelation output in double precision. How
can I get that?
Install GROMACS in double precision. Depending what the problem is, you
might be able to run the double-precision g_velacc on the old data to
get more precision, or else you'll need to run your simulation in
double-precision to collect data in double precision first.
Mark
Thanks,
SN
--- On *Thu, 4/28/11, Mark Abraham /<mark.abra...@anu.edu.au>/* wrote:
From: Mark Abraham <mark.abra...@anu.edu.au>
Subject: Re: [gmx-users] how to get higher precision values for
g_velacc
To: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Date: Thursday, April 28, 2011, 8:21 PM
On 4/29/2011 4:48 AM, shivangi nangia wrote:
> Dear gmx users,
>
> I am using g_velacc to calculate the velocity auto correlation.
The output I am getting in .xvg file is much lower precision than
I require.
> Is there a way to get the values in higher precision?
Depends what you've done so far, but either you need to collect
velocity data more often, or in double precision, or both.
Mark
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