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<div>Yea, that's the point. I want to do several proper dihedrals (using 9), but grompp tells me that to have multiple ones, I should use type 4 -- which is an improper dihedral type (though its mostly bookkeeping, as the functional form is the same as 1 or
9).</div>
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<div>Note that multiple dihedrals of type 9 are OK, but not multiple dihedral types.</div>
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<div>Best,</div>
<font face="Calibri,Verdana,Helvetica,Arial"><span style="font-size:11pt">~~~~~~~~~~~~<br>
Michael Shirts<br>
Assistant Professor<br>
Department of Chemical Engineering<br>
University of Virginia<br>
<a href="michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>
(434)-243-1821</span></font></div>
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<span style="font-weight:bold">From: </span>Roland Schulz <<a href="mailto:roland@utk.edu">roland@utk.edu</a>><br>
<span style="font-weight:bold">Date: </span>Tuesday, May 6, 2014 at 10:53 PM<br>
<span style="font-weight:bold">To: </span>"<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>" <<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>>, "<a href="mailto:michael.shirts@virginia.edu">michael.shirts@virginia.edu</a>"
<<a href="mailto:michael.shirts@virginia.edu">michael.shirts@virginia.edu</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [gmx-developers] question about repeated dihedraltyeps<br>
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<div>Are you trying to do several improper dihedrals? I don't think this is implemented. Type 9 is for several proper ones (for charmm force field).</div>
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<div>Roland</div>
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<div class="gmail_extra"><br>
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<div class="gmail_quote">On Tue, May 6, 2014 at 10:02 PM, Shirts, Michael R. (mrs5pt)
<span dir="ltr"><<a href="mailto:mrs5pt@eservices.virginia.edu" target="_blank">mrs5pt@eservices.virginia.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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"Type 9 allows multiple potential functions to be applied automatically to<br>
a single dihedral<br>
in the [ dihedral ] section when multiple parameters are deļ¬ned for the<br>
same atomtypes in<br>
the [ dihedraltypes ] section."<br>
<br>
However, when I try this, grompp says:<br>
<br>
"Overriding Proper Dih. parameters.<br>
Use dihedraltype 4 to allow several multiplicity terms.<br>
<br>
old: 0 1 3 0 1 3<br>
new: HC CT CT HC 9 0 5 4<br>
<br>
"<br>
Should the code be checking for type 9, not type 4, since type 4 are<br>
explicitly improper dihedrals?<br>
<br>
Best,<br>
~~~~~~~~~~~~<br>
Michael Shirts<br>
Assistant Professor<br>
Department of Chemical Engineering<br>
University of Virginia<br>
<a href="mailto:michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>
<a href="tel:%28434%29-243-1821" value="+14342431821">(434)-243-1821</a><br>
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