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<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Hi all,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>I am trying to perform MD simulations on a system
where using reduced units is necessary. The Gromacs manual provides a table
(Table 2.4) on how to calculate the reduced units. However, many quantities
listed in the table (time, temperature, energy, etc) are related to the SI unit
through LJ parameters (sigma and epsilon). The problem is, my system does not
accept standard LJ: I need to feed a user-specified table. In this case, how
should I calculate the reduced units? </span></font><font size=1 face=Arial><span
lang=EN-GB style='font-size:9.0pt;font-family:Arial'>Can I just use any two
distance and energy values which are characteristic for my system to replace
sigma and epsilon, respectively?</span></font><font size=1 face=Arial><span
lang=EN-US style='font-size:9.0pt;font-family:Arial'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Many thanks in advance.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Regards,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-US style='font-size:
9.0pt;font-family:Arial'>Nicholas<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 face=Arial><span lang=EN-GB style='font-size:
9.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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