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<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>Dear <span class=SpellE>gromacs</span>
teem! <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>I find a strange behavior of <span
class=SpellE>gromacs</span>, when I simulate slow growth of some solute in a periodic
box of tip4p waters.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>(Nose-Hoover thermostat, <span
class=SpellE>Parrinello</span> <span class=SpellE>Rahman</span> <span
class=SpellE>barostat</span>, 500000 steps of <span class=GramE>2fs.,</span>
ethane molecule)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>The <span class=GramE>results
was</span> unstable and warning like “cell is exploding” appeared
in a log file.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>The same simulation with
TIP3P and SPC was OK.<o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-left:35.4pt;text-indent:-35.4pt'><font size=2
face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>TIP4P also works fine with <span class=SpellE>berendsen</span>
<span class=SpellE>barostat</span> in slow growth simulation or with <span
class=SpellE>Parrinello-Rahman</span> without slow growth, but the combination
of this options fall and all variations of <span class=SpellE>barostat</span>
and thermostat options didn’t help. <o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-left:35.4pt;text-indent:-35.4pt'><font size=2
face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>Alexey Romanov,<o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-left:35.4pt;text-indent:-35.4pt'><st1:place><st1:City><font
size=2 face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>Moscow</span></font></st1:City><font size=2
face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>, </span></font><st1:country-region><font size=2
face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>Russia</span></font></st1:country-region></st1:place><font
size=2 face=Arial><span lang=EN-US style='font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'>. <o:p></o:p></span></font></p>
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