<div> Hi everybody, I'm trying to use g_velacc to calculate the diffusion coeficient for my solute. </div><div> For this, I performed a simple simulation to test such tool. </div><div> </div><div> 1000 water molecules, </div>
<div> NPT ensemble</div><div> positions and velocities colected every 0.01ps </div><div> Gromacs 4.5. </div><div> </div><div> However, once I run: g_velacc -f traj -s -n index.ndx -o -m -acflen 1000 -nonormalize</div><div>
</div><div>I get the following error:</div><div><br></div><div>Group 0 ( System) has 3000 elements</div><div>Group 1 ( SOL) has 3000 elements</div><div>Group 2 ( OW) has 1000 elements</div>
<div>Group 3 ( HW1) has 1000 elements</div><div>Group 4 ( HW2) has 1000 elements</div><div>Select a group: 1</div><div>Selected 1: 'SOL'</div><div>trn version: GMX_trn_file (single precision)</div>
<div>Reading frame 0 time 0.000 Segmentation fault</div><div><br></div><div>I've tried several things. I changed flag values. I tried the -mol option. I tried converting a trajectory </div><div>to another format (.trj). I tried using the version 3.3.3 of g_velacc. Nothing worked, always the same error.</div>
<div>Could someone give me a hand?</div><div>Grateful</div><div>eef</div>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciências Naturais e Humanas<br>Universidade Federal do ABC — CCNH<br>Av. dos Estados, 5001<br>
Santo André - SP - Brasil<br>CEP 09210-971<br><a href="http://fileti.ufabc.edu.br" target="_blank">http://fileti.ufabc.edu.br</a><br>