Hi, On Wednesday, 23. May 2007 10:04, Sonali wrote: > Hi everybody, > i am a new user of gromacs, i had run simulation for 10,00000 iterations > with the protein 1f9b and have obtained all the required output files. > after comparing and analysing the potential energy.xvg file and rms(root > mean square deviation).xvg file i have found out that there is most minimal > fluctuation between 1870 to 1926 ps region in both cases . now i want to > know how to find out the average running structure between these regions. > please suggest me how to obtain an average running structure between 1870 > and 1926.
use the tool g_covar to generate average structure with -b and -e you can chose start and end point of the calculated average structure. If you want average running structures you can move the window of the calculated structure forward. Greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26581 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ 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
