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, NPT ensemble positions and velocities colected every 0.01ps Gromacs 4.5. However, once I run: g_velacc -f traj -s -n index.ndx -o -m -acflen 1000 -nonormalize 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? Grateful eef _______________________________________ Eudes Eterno Fileti Centro de Ciências Naturais e Humanas Universidade Federal do ABC — CCNH Av. dos Estados, 5001 Santo André - SP - Brasil CEP 09210-971 http://fileti.ufabc.edu.br
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