[gmx-users] how to get higher precision values for g_velacc

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 29 02:40:16 CEST 2011

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.


> Thanks,
> SN
> --- 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.
>     Mark
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