[gmx-users] Too many iterations in routine JACOBI
sunnytov at hotmail.com
Fri Jul 15 03:15:02 CEST 2005
Dear Gromacs users
I was trying to cluster CPZ, a single small molecule within the system but
I got this error message.
Select group for least squares fit and RMSD calculation:
Opening library file /usr/local/gromacs/share/top/aminoacids.dat
Group 0 ( System) has 9073 elements
Group 1 ( CPZ) has 22 elements
Group 2 ( SOL) has 9051 elements
Select a group: 1
Selected 1: 'CPZ'
Last frame 2230 time 2230.000
Allocated 591360 bytes for frames
Read 2231 frames from trajectory traj.xtc
Computing 2231x2231 RMS deviation matrix
Fatal error: Error: Too many iterations in routine JACOBI
I checked the topology file.
The atom number in the structure file and in the topology file were the
I tried clustering of 2~3 snap shots, it gave the same error.
It seems like every function that uses rotation of the molecule do not work
for the same reason.
Does anyone know how to figure out this problem?
Thanks in advance
책상위에 다리 올리고 느긋하게 즐긴다... MSN 온라인 상영관
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