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On 28/11/2011 10:09 PM, yp sun wrote:
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<td style="font: inherit;" valign="top">I think by running
pdb2gmx you can get .itp file.<br>
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<br>
... only if there are corresponding .rtp entries, which is likely
not the case for GTP. pdb2gmx is not magic.<br>
<br>
Mark<br>
<br>
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<td style="font: inherit;" valign="top"><br>
Yeping Sun<br>
CAS Key Laboratory of Pathogenic Microbiology &
Immunology<br>
INSTITUTE OF MICROBIOLOGY CHINESE ACADEMY OF SCIENCES <br>
NO.1 Beichen West Road,Chaoyang District,Beijing
100101,china<br>
<br>
--- <b>11年11月28日,周一, David van der Spoel <i><a class="moz-txt-link-rfc2396E" href="mailto:spoel@xray.bmc.uu.se"><spoel@xray.bmc.uu.se></a></i></b>
写道:<br>
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发件人: David van der Spoel <a class="moz-txt-link-rfc2396E" href="mailto:spoel@xray.bmc.uu.se"><spoel@xray.bmc.uu.se></a><br>
主题: Re: [gmx-users] .top to .itp file conversion<br>
收件人: "Discussion list for GROMACS users"
<a class="moz-txt-link-rfc2396E" href="mailto:gmx-users@gromacs.org"><gmx-users@gromacs.org></a><br>
日期: 2011年11月28日,周一,下午4:22<br>
<br>
<div class="plainMail">On 2011-11-28 09:20, neeru sharma
wrote:<br>
> Dear gromacs users,<br>
><br>
> I have generated Amber topology and coordinate
files for GTP molecule.<br>
> Then, I converted them into the corresponding
gromacs topology (.top)<br>
> and coordinate files (.gro). Now, I need to
convert this gromacs .top<br>
> file into .itp format.<br>
> Is there any command in gromacs or any other tool
to do so.<br>
> Thanks<br>
><br>
> ----<br>
> Neeru Sharma<br>
> CDAC,Pune (India)<br>
><br>
><br>
><br>
emacs or vi. your choice.<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone:
+46184714205.<br>
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