[gmx-users] how to get higher precision values for g_velacc
nshikha at yahoo.com
Fri Apr 29 02:34:56 CEST 2011
I want the velocity autocorrelation output in double precision. How can I get that?
--- On Thu, 4/28/11, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] how to get higher precision values for g_velacc
To: "Discussion list for GROMACS users" <gmx-users at 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.
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