[gmx-users] g_sas problem

tangxuan tangxuan82 at gmail.com
Wed Oct 31 15:13:20 CET 2007

Hi Mark,
 Thanks very much for your reply. I checked the structure of A and B at
these three ps, and there is no much change in the structures. Then I
calculated the reside area in A+B at these three specific time
(1536,15937,15938), and it shows that there are a big diffrence in size
of area at many resides between three ps. Maybe the big changes of total
SAS in interaction region at 15938 ps is because of big size of two
subunits(each has 471 resides). What is your idea?


Tang jiaowei

On Wed, 2007-10-31 at 01:59 +1100, Mark Abraham wrote:
> tangxuan wrote:
> > Yes, the default value of -pbc is 'yes'. I did not add it in my command,
> > but i think pbc should has been considered.  It seems there is no
> > contact between the two subunits, but at some specific time the total
> > ASA of interaction region is very high(shown below).
> > 
> >   time     total SAS of interaction region 
> >   15936   1.16099999999997
> >   15937   1.09100000000004
> >   15938   86.954
> Have a look at your trajectory to see what the structures are doing here.
> Mark
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