Hi, I checked the VACF calculation with the results obtained with my utility, it's completely correct with g_velacc_402f -acflen 1001 -nonormalize -n an.ndx -mol where an.ndx contains all the number of atoms of the needed molecule.
The problem is evidently in the integration. I suspect it's something with units there. Does g_analyze -integrate give a pure integral of the function supplied? '*1/3' is not performed (at least there is nothing about it in the manual)... Vitaly >Hi Flo, >Yes, I remember our talk about this problem about a year ago. > >So what should be the correct notation now? > >I just tried >g_velacc_402f -acflen 1001 -nonormalize -n an.ndx >or >g_velacc_402f -acflen 1001 -nonormalize -n an.ndx -mol >and then g_analyze -integrate -f vac.xvg > >but they give me a value close to 0... _______________________________________________ gmx-users mailing list [email protected] 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
