Dear David, Thanks for your concern.
i am using g_hbond (After vacuum md, just for one step) Command with options is g_hbond -f *.pdb -s *.tpr -num *_num.xvg -hx *_hbhelix.xvg and when i compare the result of v 3.3.1 and v 3.14, i found there is difference in *_hbhelix.xvg. Even for standard helix PDB of octa-alanine capped with ACE and NAC, v 3.3.1 is giving hydrogen bonds under n-n (Value is 3), n-n+1 (Value is 3) and rest is showing zero value. While on contrary v 3.1.4 is giving the correct answer with the value of 6 under the n-n+4. So, am i doing something wrong or is it bug in v 3.3.1! thanks in advance, With Regards anil ANIL KUMAR(Research Scholar), Bio-Organic Lab No-336(2nd Floor), Dept. of Chemistry,I.I.T.Bombay,Powai, Mumbai-400076, Ph. No.-022-25764780(Lab) ----------------------------------------- Residence:- Hostel#1,Room#297,IIT Bombay,Powai, Mumbai-400076,Ph.No.:-+91-9819638547 (Mobile) ------------------------------------------------- Web:http://chemanil.googlepages.com/ -------------------------- "Education is a progressive discovery of our ignorance" - Will Durant ---------------------------- _______________________________________________ gmx-users mailing list gmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
