I will have a look coming Monday. Thanks for reporting that.<div><br></div><div>Alan<br><br><div class="gmail_quote">On 24 February 2012 23:25, Kyle Greenway <span dir="ltr"><<a href="mailto:kgreenwa@sfu.ca">kgreenwa@sfu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:courier new,courier,monaco,monospace,sans-serif"><br><div style="font-size:12pt;font-style:normal;font-family:Helvetica,Arial,sans-serif;text-decoration:none;font-weight:normal">
<div style="font-size:12pt;font-family:courier new,courier,monaco,monospace,sans-serif">Hello,<br><br>This email is directed mainly to Alan, who created Acpype.<br><br>I've noticed that Acpype has assigned dihedral constants as 0.65084 for many dihedrals of the form X -c3-n4-X, X -c3-c3-X, and others, in my generated GROMACS .itp files. These dihedrals have values of 1.400 in the amber 99sb .dat file, which should have instead given 1.4*4.184 = 5.858 for the result.<br>
<br>Most other dihedrals I've checked have behaved normally and their values correspond to what would be expected - except for dihedrals with values of 0.65084 in the .itp files.<br><br>Any ideas about what's going on?<br>
<br>Thanks for your time.<span class="HOEnZb"><font color="#888888"><br><br>Kyle Greenway<br><br><br> <br></font></span></div></div><br></div></div><br>--<br>
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