<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000;">Hello dear users,<br><br>in order to introduce Gromacs to a few students, I'm taking five computers with the same operational system (ubuntu), to run the same simulation independently. I prepared a box o water and ran all standard steps until the grompp. This is when I copied and pasted the folder to the other four computers. So I ran the same grompp command in each unit, and then the mdrun step. At the end we obtained 5 slightly different results for total energy, pressure, volume etc. Since MD is a deterministic process, one may expect to find the same results for the same simulations. So does anyone have a clue at which step is it possible that those little differences are being brought into the systems? I'm guessing the grompp step...<br><br>Thanks a lot.<br><div> </div><div><font
size="1"><em></em></font><font size="1"><em></em></font><div style="font-family: times new roman,new york,times,serif; font-size: 14pt;"><style><!--filtered {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}a:link, span.MsoHyperlink {color:blue;text-decoration:underline;}a:visited, span.MsoHyperlinkFollowed {color:purple;text-decoration:underline;}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><style><!--filtered {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"><br></span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR">---</span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"> <font size="1"> </font></span></p><font size="1">Ricardo O. S. Soares , MsC.<br>Group of Biological Physics - Department of Physics & Chemistry<br>Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.<br>Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São
Paulo, Brazil.<br>Phone: +55 16 36024840.</font><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><br><span style="font-size: 8pt;" lang="PT-BR"></span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"><a rel="nofollow">ross_usp@yahoo.com.br</a>,<a rel="nofollow">rsoares@fcfrp.usp.br</a></span></p> <p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 8pt;" lang="PT-BR"> </span></p> <br></div></div><div><br></div>
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