THANK YOU!!!<br><br>
<div><span class="gmail_quote">On 9/16/07, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Mykola Rozhok wrote:<br>> as far as I know g_angle calculates the distribution of a dihedral<br>> angle. But I need the values of the dihedral (all the values from the
<br>> trajectory).<br>><br>g_angle -ov<br><br>> Thank you very much in advance!<br>><br>> Yours Sincerely,<br>> Nikaustr<br>><br>><br>> On 9/16/07, *David van der Spoel* <<a href="mailto:spoel@xray.bmc.uu.se">
spoel@xray.bmc.uu.se</a><br>> <mailto:<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>>> wrote:<br>><br>> Mykola Rozhok wrote:<br>> > Hello!<br>> ><br>> > I have a .pdb structure:
<br>> ><br>> > H2N-CH2-COOH<br>> ><br>> > H<br>> > |<br>> > H-N-C-C-O-H<br>> > | | "<br>> > H H O<br>> >
<br>> > and want to calculate 2 dihedral angles:<br>> ><br>> > H-N-C-C<br>> ><br>> > and<br>> ><br>> > N-C-C-O<br>> ><br>> > I have a .trr file and a .tpr file. Can I calculate those two
<br>> dihedrals<br>> > as a function of time using GROMACS?<br>> ><br>> g_angle -h<br>><br>> > Thank you very much in advance!<br>> ><br>> > Yours Sincerely,
<br>> > Nikaustr<br>> ><br>> ><br>> ><br>> ------------------------------------------------------------------------<br>> ><br>> > _______________________________________________
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</a><br>><br>><br>> --<br>> David van der Spoel, Ph.D.<br>> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala<br>> University.<br>> Box 596, 75124 Uppsala, Sweden. Phone: +46.... Fax: +4618511755.
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<br><br>--<br>David van der Spoel, Ph.D.<br>Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.<br>Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<br><a href="mailto:spoel@xray.bmc.uu.se">
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