[gmx-users] g_sas and PBC

David van der Spoel spoel at xray.bmc.uu.se
Sat May 24 14:13:59 CEST 2008


Gurpreet Singh wrote:
> Dear Gromacs Users,
> 
> I am using g_sas program of gromacs to calculate SASA, ?using -pbc flag.
> It seems to me that the program does not take into account the periodic
> boundary conditions.
> Even thought this problem is mentioned in the mailing list, it still not
> clear whether the program can or cannot take into account the
> periodicity. 
> i am using gromacs3.3.2 . Could anyone please clarify this. 
> 


http://bugzilla.gromacs.org/show_bug.cgi?id=180

> With Regards,
> Gurpreet Singh
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++



More information about the gromacs.org_gmx-users mailing list