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