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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Hi All,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I am using Groamcs 3.2.1 for my simulations, I am
having some problems with an interfacial system when I use SETTLE as opposed to
SHAKE to constrain OH bonds and HOH angle in water. As a matter of fact I
did various simulations of liquid vapor interface simulations of water, SETTLE
gives me absurd numbers while SHAKE gives consistently good results . I have
looked up the mailing list as well as manual for differences in SHAKE and
SETTLE, but apart from the statement that SETTLE Is better than SHAKE I dint
find much. Any ideas on how to resolve this. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>When I look at OH bond and HOH angle distribution from
SETTLE and SHAKE it’s precisely same.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Any insights would be helpful,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Rahul</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
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font-family:Arial'> </span></font></p>
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12.0pt'> </span></font></p>
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