Dear gmx users I am trying to calculate the angle between two planes. For this I created an index file with all triples of atoms related to each plane. Thus I would get the angle between the normal of these planes. To get the index file I used:
mk_angndx -s topol.tpr -n angle.ndx To calculate the angles I used g_sgangle -f traj.xtc -n angle.ndx -s topo.tpr -oa sg_angle.xvg However I obtained the following error. Anyone could say me as to overcome this? thanks eef Reading file term.tpr, VERSION 3.3 (single precision) Group 0 (Theta=108.0_334.72) has 180 elements Group 1 (Theta=120.0_585.76) has 360 elements Group 2 (Theta=110.7_313.8) has 15000 elements Group 3 (Theta=107.8_276.144) has 12000 elements Group 4 (Theta=109.5_418.4) has 3000 elements Group 5 (Theta=108.5_460.24) has 3000 elements Group 6 (Theta=109.5_292.88) has 6000 elements Select a group: 0 4 Selected 0: 'Theta=108.0_334.72' Select a group: Selected 4: 'Theta=109.5_418.4' Group Theta=108.0_334.72 contains the following atoms: Atomname 0: C3 Atomname 1: C1 Atomname 2: C9 Atomname 3: C4 Atomname 4: C2 Atomname 5: C10 Atomname 6: C1 Atomname 7: C3 Atomname 8: C5 ... Atomname 177: C40 Atomname 178: C60 Atomname 179: C45 Group Theta=108.0_334.72 contains the following atoms: Atomname 0: C3 Atomname 1: C1 Atomname 2: C9 Atomname 3: C4 Atomname 4: C2 Atomname 5: C10 Atomname 6: C1 .... Atomname 177: C40 Atomname 178: C60 Atomname 179: C45 Careful: distance only makes sense in some situations. Reading frame 0 time 0.000 Back Off! I just backed up sg_angle.xvg to ./#sg_angle.xvg.2# ------------------------------------------------------- Program g_sgangle, VERSION 3.3 Source code file: gmx_sgangle.c, line: 127 Fatal error: Something wrong with contents of index file. ------------------------------------------------------- "It's So Fast It's Slow" (F. Black) _______________________________________ Eudes Eterno Fileti Centro de Ciência Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 CEP 09210-170 skype: eefileti _______________________________________________ gmx-users mailing list [email protected] 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
