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On 4/29/2011 10:34 AM, shikha nangia wrote:
<blockquote cite="mid:462392.8150.qm@web36906.mail.mud.yahoo.com"
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<td style="font: inherit;" valign="top">I want the velocity
autocorrelation output in double precision. How can I get
that?<br>
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<br>
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.<br>
<br>
Mark<br>
<br>
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Thanks,<br>
SN<br>
<br>
--- On <b>Thu, 4/28/11, Mark Abraham <i><a class="moz-txt-link-rfc2396E" href="mailto:Mark.Abraham@anu.edu.au"><Mark.Abraham@anu.edu.au></a></i></b>
wrote:<br>
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255); margin-left: 5px; padding-left: 5px;"><br>
From: Mark Abraham <a class="moz-txt-link-rfc2396E" href="mailto:Mark.Abraham@anu.edu.au"><Mark.Abraham@anu.edu.au></a><br>
Subject: Re: [gmx-users] how to get higher precision
values for g_velacc<br>
To: "Discussion list for GROMACS users"
<a class="moz-txt-link-rfc2396E" href="mailto:gmx-users@gromacs.org"><gmx-users@gromacs.org></a><br>
Date: Thursday, April 28, 2011, 8:21 PM<br>
<br>
<div class="plainMail">On 4/29/2011 4:48 AM, shivangi
nangia wrote:<br>
> Dear gmx users,<br>
> <br>
> 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.<br>
> Is there a way to get the values in higher
precision?<br>
<br>
Depends what you've done so far, but either you need
to collect velocity data more often, or in double
precision, or both.<br>
<br>
Mark<br>
<br>
<br>
<br>
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