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<title>PH322: Molecular Simulation</title>
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<P align=center><b><FONT face="Palatino Linotype" color=#808000 size=5>Course
: PH 322: Molecular Simulation</FONT></b>
</P>
<P align=center>
<FONT face="Palatino Linotype" color=#50527E
size=5><b><I>Instructor :</I> Prabal K Maiti</b></FONT>
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<table border="1" cellpadding="0" cellspacing="0" style="border-collapse: collapse" bordercolor="#111111" width="49%" id="AutoNumber2" align="left">
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<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="course_website/Lecture1_2016.pdf">
<font color="#FFFFFF">Lecture 1 (Introduction to simulation) </font></a></font></b>
</td>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua">
<a href="course_website/Lecture2_2015.pdf"><font color="#FFFFFF">Lecture 2 </font></a></font></b>
</td>
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<tr>
<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="course_website/SBS_Ewald.pdf">
<font color="#FFFFFF">Lecture 3 (Ewald and Particle Mesh Ewald) </font></a></font></b>
</td>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="course_website/Thermo_Baro_2014.pdf">
<font color="#FFFFFF">Lecture 4 (Thermostat and Barostat) </font></a></font></b>
</td>
</tr>
<tr>
<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="course_website/Lecture11_MC.pdf">
<font color="#FFFFFF">Lecture 5 (MC Lecture) </font></a></font></b>
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<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua">
</font>
</b>
</td>
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<tr>
<!-- <td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="Lecture4.ppt">
<font color="#FFFFFF">Lecture 4 (PBC, Cell List, Neighbor list) </font></a></font></b></td>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua">
<a href="Lecture5_Ewald.PPT"><font color="#FFFFFF">Lecture
5-7 (Ewald Method)</font></a></font></b></td>
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<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua"><a href="Lecture8.ppt">
<font color="#FFFFFF">Lecture 8 (Charge Schemes) </font></a></font></b></td>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua" color="#FFFFFF"><a href="Lecture10.ppt">
<font color="#FFFFFF">Lecture 9-10 (Thermostat and Barostat)</font></a></font></b></td>
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<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua" color="#FFFFFF"><a href="Lecture11_MC.PPT">
<font color="#FFFFFF">Lecture 11 (Monte Carlo) </font></a></font></b></td>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua" color="#FFFFFF"><a href="rigid_body_MC.ppt">
<font color="#FFFFFF">Lecture 12 (Rigid Body) </font></a></font></b></td>
</tr>
<tr>
<td width="51%" bgcolor="#808000"><b>
<font face="Book Antiqua" color="#FFFFFF"><a href="Free_energy.ppt">
<font color="#FFFFFF">Lecture 17-19 (Free energy Methods) </font></a></font></b></td>
<td width="49%" bgcolor="#808000"><b>
<font face="Book Antiqua" color="#FFFFFF"><a href="pkm_Solvation.ppt">
<font color="#FFFFFF">Lecture 20-22 (Solvation Methods) </font></a></font></b></td>
-->
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<p><br></p>
<center>
<p> </p>
</center>
<p><br></p>
<center>
<p> </p>
</center>
<br></BR>
<u> <font size=4 color=red>Codes for hands-on session:</font></u> </p>
<u> <font size=4 color=red><a href="course_website/build.tar.gz">Builder</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/simu.tar.gz">MD code</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/simu_asci_trj.tgz">MD code with asci trj and vel file</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/new_nve_pme.tar.gz">NVE/PME MD code</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/analysis.tgz">ananlysis routines (including diffusion code)</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/diffusion.params">diffusion params</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/mc_code.tar.gz">MC code</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/sphero_build.tar.gz">MC builder code</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/visu.tar.gz">Visu code</font></u> </a></p>
<u> <font size=4 color=red>Home Work Assignments :</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/h1_2016.pdf"> Home work 1</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/h2_2016.pdf"> Home work 2</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/h4_2016.pdf"> Home work 4</font></u> </a></p>
<u> <font size=4 color=red>Reference papers :</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/LJ-EOS-Gubbins_MolPhys.pdf"> Gubbins-1993</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/berendsen.pdf"> Berendsen-1984</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/Huenberger_thermostat.pdf"> Huenenberger-2005</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/comparison_thermostata_JCTC.pdf"> Basconi-2013</font></u> </a></p>
<u> <font size=4 color=red><a href="course_website/deserno_phd_thesis.pdf"> Deserno-PhD-thesis</font></u> </a></p>
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