hi, On Monday, 5. February 2007 11:13, Afonso Duarte wrote: > Hi to All, > > I have some simulations of the same protein in different solvents, with > different number of atoms for each (different solvent number of atoms). I > would like to calculate a rmsd matrix to compar the backbone of the > different sims. > > I have tried g_rms with the -f2 option to include the second trajectory, > however it finishes with a fatal error because teh number of total atoms is > different in both trajectories. > > Does anybody know how to solve this question? Is it possible to produce the > rmsd matrix in a different way?
reduce both simulations to matching atomsize, e.g. for both simulations: make_ndx (only backbone atoms) trjconv .. g_rms > > Thanks in advance > > Afonso > > __________________________________________________ > Fale com seus amigos de graça com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ 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 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
