Right. Thanks a lot! Cheers Sabine
________________________________________ Von: [email protected] <[email protected]> im Auftrag von Peter Stern <[email protected]> Gesendet: Dienstag, 1. September 2015 16:36 An: '[email protected]' Betreff: Re: [gmx-users] distance between two index groups Hi Sabine, Looks like you left out keyword group, i.e.: gmx distance -n index.ndx -select 'com of group "A" plus com of group "B"' so: gmx distance -f test.xtc -s test.tpr -oall -n test.ndx -select 'com of group "group1" plus com of group "group2"' Peter Stern -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Sabine Reißer Sent: Tuesday, September 01, 2015 4:52 PM To: [email protected] Subject: [gmx-users] distance between two index groups Hi, I want to calculate the distance over time between the COMs of two index groups. With g_dist, this used to be possible with the option -com, and an index file with the two groups between which the distance should be calculated. How can I do the same with the new version, now called gmx distance? I checked "Tool changes for 5.0" on the website (http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0), and tried gmx distance -f test.xtc -s test.tpr -oall -n test.ndx -select 'com of "group1" plus com of "group2"' with test.ndx: [ group1 ] 1 2 3 [ group2 ] 4 5 6 and I get Error in user input: Invalid command-line options In command-line option -select In keyword 'com' In parameter 'of' invalid value invalid selection 'com of "group1" plus com of "group2"' I'd be glad if someone could help. Cheers Sabine -- Dr. Sabine Reißer Theoretical Chemical Biology Institute of Physical Chemistry Karlsruhe Institute of Technology -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected]. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected]. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
