[gmx-users] g_velacc problem
fileti at ufabc.edu.br
Tue Oct 12 23:12:48 CEST 2010
Hi everybody, I'm trying to use g_velacc to calculate the diffusion
coeficient for my solute.
For this, I performed a simple simulation to test such tool.
1000 water molecules,
positions and velocities colected every 0.01ps
However, once I run: g_velacc -f traj -s -n index.ndx -o -m -acflen 1000
I get the following error:
Group 0 ( System) has 3000 elements
Group 1 ( SOL) has 3000 elements
Group 2 ( OW) has 1000 elements
Group 3 ( HW1) has 1000 elements
Group 4 ( HW2) has 1000 elements
Select a group: 1
Selected 1: 'SOL'
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000 Segmentation fault
I've tried several things. I changed flag values. I tried the -mol option. I
tried converting a trajectory
to another format (.trj). I tried using the version 3.3.3 of g_velacc.
Nothing worked, always the same error.
Could someone give me a hand?
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC — CCNH
Av. dos Estados, 5001
Santo André - SP - Brasil
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users