Dear David,<br> <br> Thank you very much.<br> <i><b> A little modification to your first post. </b></i><br> "<br> grompp_d -f cg -o cg<br> mdrun_d -s cg<i><b> -o</b></i> conf.g96 ---------------------> mdrun_d -s cg <i><b>-c</b></i> conf.g96 (Use -o will only output *.trr)<br>
grompp_d -f nm -c conf.g96 -o nm<br>
mdrun_d -s nm<br>
g_nmeig_d<br> "<br> And when I used "integrator = nm" in *.mdp file and run "mdrun_d -s nm". Gromacs said "Constraints present with Normal Mode Analysis, this combination is not supported".<br>
Could give me some suggestion about that error?<br> <br> The commands I used is listed below:<br> 1. <strong><em>pdb2gmx_d -ignh -ff </em></strong><em>gromos43a1 <strong>-f</strong> 1OMB.pdb <strong>-water</strong> spce <strong>-o</strong> conf.gro <strong>-p</strong> topol.top</em><br>
2. <strong><em></em><em>editconf_d -f </em></strong><em>conf.gro <strong>-o</strong> BOX.gro <strong>-d</strong> 1.5</em> <br> 3. <strong><em>genbox_d -cp </em></strong><em>BOX.gro <strong>-cs</strong> spc216 <strong>-o</strong> SOL <strong>-p</strong> topol.top</em><br>
4. <strong><em>grompp_d -f </em></strong><em>em.mdp <strong>-c</strong> SOL.gro <strong>-p</strong> topol.top <strong>-o</strong> em.tpr</em> <br> 5. <strong><em>mdrun_d -s </em></strong><em>em.tpr <strong>-deffnm</strong> em <b>-c</b> tx.g96 <strong>-v</strong></em> //Energy Min<br>
6. <i><b>grompp_d</b></i> <i><b>-f </b></i>nm.mdp <i><b>-c</b></i> tx.g96 <i><b>-o</b></i> nm<br> 7. <i><b>mdrun_d</b></i> <i><b>-s</b></i> nm -----> A fatal error "Constraints present with Normal Mode Analysis, this combination is not supported"<br>
<br><i><b>em.mdp</b></i><br>define = -DFLEXIBLE<br>constraints = none<br>integrator = steep<br>dt = 0.002 ; ps !<br>nsteps = 400<br>nstlist = 10<br>
ns_type = grid<br>rlist = 1.0<br>coulombtype = PME<br>rcoulomb = 1.0<br>vdwtype = cut-off<br>rvdw = 1.4<br>optimize_fft = yes<br>;<br>; Energy minimizing stuff<br>
;<br>emtol = 1000<br>emstep = 0.01<br><br>---------------------------------------<br><i><b>nm.mdp</b></i><br>constraints = none<br>integrator = nm<br>dt = 0.002 ; ps !<br>
nsteps = 400<br>nstlist = 10<br>ns_type = grid<br>rlist = 1.2<br>coulombtype = PME-Switch<br>rcoulomb = 1.0<br>vdwtype = Cut-off<br>
rvdw = 1.4<br><br><br>Thank you very much.<br><br>Shen.<br><br><div class="gmail_quote">在 2012年3月17日 下午10:46,David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span>写道:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On 2012-03-17 15:34, qiancheng shen wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear David:<br>
Thank you very much!! I'm really new to Gromacs.<br>
I think I should use the *.trr file(from mdrun_d, energy minimization)<br>
as an input file for generating *.tpr for Normal Mode Analysis.<br>
</blockquote>
<br></div>
Please read my previous email.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
But what the *.mdp file looks like while using "grompp_d -f nm -c<br>
conf.g96 -o nm" to make such *.tpr file?<br>
<br>
</blockquote></div>
integrator = nm<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
I appreciate your help.<br>
<br>
Shen<br>
<br>
在 2012年3月17日 下午9:47,David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a><br></div>
<mailto:<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>>><u></u>写道:<div class="im"><br>
<br>
On 2012-03-17 14:44, qiancheng shen wrote:<br>
<br>
Hello Everyone,<br>
I‘m confused about Normal Mode Analysis of Gromacs. I have<br>
googled a lot<br>
but find little useful.<br>
I installed Gromacs 4.5.5 by CMake on Win7(Double Precision).<br>
Gromacs manual said "It is imperative that you use the |-t|<br>
option to<br>
|grompp<br></div>
<<a href="http://www.gromacs.org/__Documentation/Gromacs___Utilities/grompp" target="_blank">http://www.gromacs.org/__<u></u>Documentation/Gromacs___<u></u>Utilities/grompp</a><div class="im"><br>
<<a href="http://www.gromacs.org/Documentation/Gromacs_Utilities/grompp" target="_blank">http://www.gromacs.org/<u></u>Documentation/Gromacs_<u></u>Utilities/grompp</a>>>|<br>
<br>
when you create the normal mode run input file<br></div>
<<a href="http://www.gromacs.org/__Documentation/File_Formats/__Topology_%28.tpr%29_File" target="_blank">http://www.gromacs.org/__<u></u>Documentation/File_Formats/__<u></u>Topology_%28.tpr%29_File</a><div class="im">
<br>
<<a href="http://www.gromacs.org/Documentation/File_Formats/Topology_%28.tpr%29_File" target="_blank">http://www.gromacs.org/<u></u>Documentation/File_Formats/<u></u>Topology_%28.tpr%29_File</a>>>,<br>
<br>
so that you read full precision binary coordinates and not the<br>
three-decimal .gro<br></div>
<<a href="http://www.gromacs.org/__Documentation/File_Formats/.__gro_File" target="_blank">http://www.gromacs.org/__<u></u>Documentation/File_Formats/.__<u></u>gro_File</a><div class="im"><br>
<<a href="http://www.gromacs.org/Documentation/File_Formats/.gro_File" target="_blank">http://www.gromacs.org/<u></u>Documentation/File_Formats/.<u></u>gro_File</a>>><br>
file." But<br>
<br>
I don't exactly what it means....<br>
Could anyone give me a step-by-step example?<br>
<br>
Thanks in advance.<br>
<br>
shen<br>
<br>
<br>
grompp_d -f cg -o cg<br>
mdrun_d -s cg -o conf.g96<br>
grompp_d -f nm -c conf.g96 -o nm<br>
mdrun_d -s nm<br>
g_nmeig_d<br>
<br>
You can use the g96 coordinate format instead of using the trr file<br>
from the conjugate gradients energy minimization.<br>
Set all cut-offs to zero (= infinite).<br>
<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></div>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <mailto:<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>><div class="im"><br>
<a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br></div>
<mailto:<a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>><br>
<a href="http://lists.gromacs.org/__mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/__<u></u>mailman/listinfo/gmx-users</a><div class="im"><br>
<<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/<u></u>mailman/listinfo/gmx-users</a>><br>
Please search the archive at<br></div>
<a href="http://www.gromacs.org/__Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/__<u></u>Support/Mailing_Lists/Search</a><div class="im"><br>
<<a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists/Search</a>> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the www<br>
interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a><br></div>
<mailto:<a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@<u></u>gromacs.org</a>>.<br>
Can't post? Read <a href="http://www.gromacs.org/__Support/Mailing_Lists" target="_blank">http://www.gromacs.org/__<u></u>Support/Mailing_Lists</a><br>
<<a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists</a>><br>
<br>
<br>
<br>
<br>
</blockquote><div class="HOEnZb"><div class="h5">
<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>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
-- <br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/<u></u>mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists</a><br>
</div></div></blockquote></div><br>