Project</titile> </head> <body text="#000000" link="#B1946C" vlink="#6F6F6F" alink="#818501" bgcolor="#FFFFFF" topmargin="1"> <HR> <H1> Demonstrated Examples </H1> <H2> Example 1: Artificial Potential </H2> <ul> </li><a href="EXAMPLE/main.py">main.py</a> <br> </li><a href="mftp.py">mftp.py</a> <br> </li><a href="EXAMPLE/example.py">example.py</a> <br> </li><a href="EXAMPLE/initpath.dat">initpath.dat</a> <br> </li><a href="utility.py">utility.py</a> </ul> <H2> Example 2: Moeller Potential </H2> <ul> </li><a href="MOELLER/main.py">main.py</a> <br> </li><a href="mftp.py">mftp.py</a> <br> </li><a href="MOELLER/moeller.py">moeller.py</a> <br> </li><a href="MOELLER/initpath.dat">initpath.dat</a> <br> </li><a href="utility.py">utility.py</a> </ul> <H2> Example 3: Alanine Dipeptide in Vacuum (CHARMM) </H2> <ul> </li><a href="CHARMM/main.py">main.py</a> <br> </li><a href="mftp.py">mftp.py</a> <br> </li><a href="CHARMM/AlaDip.py">AlaDip.py</a> <br> </li><a href="CHARMM/initpath.dat">initpath.dat</a> <br> </li>PDB file of Alanine Dipeptide:<a href="CHARMM/adp.pdb">adp.pdb</a> <br> </li>PSF file of Alanine Dipeptide:<a href="CHARMM/adp.psf">adp.psf</a> <br> </li>Minimization and Heating:<a href="CHARMM/adp_heat.inp">adp_prep.inp</a> <br> </li>Equilibrating and Sampling:<a href="CHARMM/adp_prod.inp">adp_prod.inp</a> <br></ul> <HR> <HR> <i>Last updated 2009-12-23</i> </html>