Hi all,
1)I made make_ndx file for my protein because i want to plot rmsd for specific
residues in protein, so I have givenlike this 1 & r 50-80
2)Then I have used trjcat -f 1ns.xtc 2ns.xtc 3ns.xtc -n r_50_80.ndx -settime -o
trjout , here I selected
Protein_&_r_50-80
this command ran without error,
3)After,
g_rms -f trjout.xtc -pbc -s em_inti.gro -pbc -o rms_3ns
Select group for least squares fit - 3 c-alpha
Select group for RMSD calculation - 3 c-alpha
it showed following error
Program g_rms, VERSION 3.3.1
Source code file: nrjac.c, line: 129
Fatal error:
Error: Too many iterations in routine JACOBI
I have searched in gmx archives regarding this problem , I found that mismatch
between trjactory and reference structure file, but in my case both are matched
atoms
Is there any mistake in either selecting options of making index file or I have
given wrong option while using g_rms
Pls suggest me
Thanks in advance.
_______________________________________________
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
