priyanka srivastava wrote:
Dear gromacs users,
I am doing a lipid-bilayer simulation using gromacs
3.3 version. While calculating the order parameters,
although I am having a hard time.
When I issue the following command:
g_order -f lb.trr -s lb.tpr -n sn2.ndx -b 0 -e 30
I get the following output:
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
Reading frame 5 time 25.000
i.e. 5 frames are missing.
If, I change -e to 40 then I get the correct results:
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
Last frame 8 time 40.000
Also, if I issue g_order with -b 0, -e 100, output is:
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
Reading frame 10 time 50.000
i.e. 10 frames are missing.
But if I change -e from 100 to 105 then surprisingly
agin I get the correct result:
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
Last frame 20 time 100.000
Is there any problem with the -b, -e flags or am I
doing something wrong somewhere? Has anyone ever
encountered a similar kind of problem?
check your output (xvg) file to see what you got.
you may need to add .001 to the times in case of round-off errors.
Kindly suggest me something,
eagerly waiting for the reply,
Pri...
__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
