[gmx-users] Number of native contact
ssomani at bii.a-star.edu.sg
Thu Jan 27 07:10:01 CET 2005
this bug has been fixed in the CVS as pointed out to me earlier by Ran
see below ..
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Ran Friedman
Sent: Friday, January 07, 2005 5:42 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] problem with g_mindist output
Regarding the first problem, check
Sandeep Somani wrote:
i am facing a problem which was posted on the mailing list almost a year
> [gmx-users] g_mindist
> Fri Dec 12 14:12:01 CET 2003
> Dear all,
> When I try to count the number of contacts of two groups, the output
> file numcont.xvg always shows 0 even when i set the distance is 4nm
> which is the same as my box. Why? What's the problem?
in addition i dont think the option " -o atm-pair.out " is working
could not find any helpful postings .. any updates on this would be
:-) VERSION 3.2.1 (-:
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org
> [mailto:gmx-users-bounces at gromacs.org] On Behalf Of llshen
> Sent: Monday, January 24, 2005 5:38 PM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Number of native contact
> Dear gmx-users，
> I want to calculate time dependent number of contacts between
> two groups. As previously someone mentioned in the list,
> g_mindist seems have problem to report righ number of
> contacts. The output file numcont.xvg always reports 0, no
> matter -d 2.0 or -d 0.3.
> Is it a bug? How to fix it?
> Lingling Shen
> Max-Planck-Institut fuer biophysikalische Chemie
> Arbeitsgruppe fuer theoretische molekulare Biophysik
> Am Fassberg 11 D-37077 Goettingen, GERMANY
> Tel.: +49(551)201-2321, Fax.: +49(551)201-2302
> email: lshen at gwdg.de http://www.mpibpc.gwdg.de/abteilungen/071/shen/
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