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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Dear
Gromacs users/developers</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">I wonder
to know if it is possible to extract Lagrange</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">multipliers
lambda of constrained MD for each atom</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">over
several snapshots on trajectory. I would want to</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">save this
to separate file in </SPAN><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">some
human-readable</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">form. Is
it possible to extract this information after</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">completion
of MD run from </SPAN><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">some
output files (trajectory,</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">energy
...) ?</SPAN><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"> Is
it possible without </SPAN><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">modifying source</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">code and
if </SPAN><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">not, could
anybody suggest how the</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">source code
should be modified.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Thanks<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Vojtech
Spiwok<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">ICT
Prague<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Czech
Republic<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">biomikro.vscht.cz/groups/lab211/<o:p></o:p></SPAN></P>
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