[gmx-users] Simulation of Small Water Box

Monoj Mon Kalita mon.123chem at gmail.com
Fri May 3 11:41:46 CEST 2013

Dear Users

Can Anybody help me to simulate a water box with nearly 14.45 A  box size
and approximately 93 water molecules. I have tried to simulate it using the
'spc' water model. I have done the SD and CG minimization step. Till that
step it was fine, but when I tried to do MD then I got the following error

*One of the box vectors has become shorter than twice the cut-off length or
box_yy-|box_zy| or box_zz has become smaller than the cut-off.*

Is there any well established method to simulate a small water box nearly
of the size I have mentioned? It would be great if I could get it. Have a
nice day.

With Regards
Monoj Mon Kalita
Institute of Biophotonics<http://www.ym.edu.tw/biophotonics/eng_version/home.htm>
National Yang-Ming University<http://nymu-e.web.ym.edu.tw/front/bin/home.phtml>
Taipei, Taiwan

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