[gmx-users] g_polystat
Moeed
lecielll at googlemail.com
Sat Sep 4 23:16:20 CEST 2010
Hello Justin,
I have read help of the command I am using several times. My understanding
is that g_polystat calculates Rg of 8 chains and takes the average if no
specific index groups are selected. Below are the groups I have created for
8 chains.
g_polystat -f *.trr -s *.tpr -o polystat-mw-xvgr-8group -n *.ndx -mw -xvgr
-w -p persist.xvg
then chose 0 1 2 3 4 5 6 7 as se;ected groups. The point is Rg for this 8
molecules is similar to that When I select group 0 only. If Rg is the
average of all chians over time why is it giving Rg of first chain?
Also as for persistence lenght -h option says:
The chosen index group
should consist of atoms that are consecutively bonded in the polymer
mainchains. My groups start from atom 1 to 8*362 consecutively... Do you any
clue why I am mot getting output file?
Group 0 ( PE60-1) has 362 elements
Group 1 ( PE60-2) has 362 elements
Group 2 ( PE60-3) has 362 elements
Group 3 ( PE60-4) has 362 elements
Group 4 ( PE60-5) has 362 elements
Group 5 ( PE60-6) has 362 elements
Group 6 ( PE60-7) has 362 elements
Group 7 ( PE60-8) has 362 elements
Thank you
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