[gmx-users] correlation function 'time value' ?
gtrama at gmail.com
Sat Feb 27 09:31:22 CET 2010
Dear Dr. van der Spoel:
Thanks for the clarification in your reply. One more thing I was just
curious is that, for C(t) = < f(x).f(x+t) >,
what is the default value for t, which is often called "correlation time",
in gromacs for correlation function calculation, especially in "g_hbond",
and/or is it possible to customize the t in gromacs?
On Fri, Feb 26, 2010 at 10:03 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:
> On 2010-02-27 03.27, Ramachandran G wrote:
>> Hi gromacs users:
>> As you know autocorrelation function C(t)
>> C(t) = <f(0).f(t)>
>> 't' value can start from 0 but, i would like to know what value does
>> gromacs use, more specifically for g_hbond.
>> Can anyone help me? Thank you.
>> The <> tell you that all time origins x are used, so
> C(t) = < f(x).f(x+t) >_x
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Postdoctoral Research Scholar,
Department of Chemistry,
University of Nevada, Reno.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users