Dear David,<br> Thank you very much!!<br> Your suggestion works!! After removing water and ion from my structure, I did normal mode analysis successfully!!<br><br> I appreciate your help.<br><br>Shen <br>
<br><div class="gmail_quote">在 2012年3月17日 下午11:45,Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span>写道:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<br>
qiancheng shen wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear David,<br>
Thank you very much.<br></div>
/* A little modification to your first post. */<div class="im"><br>
"<br>
grompp_d -f cg -o cg<br></div>
mdrun_d -s cg/* -o*/ conf.g96 ---------------------> mdrun_d -s cg /*-c*/ conf.g96 (Use -o will only output *.trr)<div class="im"><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>
The commands I used is listed below:<br></div>
1. */pdb2gmx_d -ignh -ff /*/gromos43a1 *-f* 1OMB.pdb *-water* spce *-o* conf.gro *-p* topol.top/<br>
2. *///editconf_d -f /*/conf.gro *-o* BOX.gro *-d* 1.5/<br>
3. */genbox_d -cp /*/BOX.gro *-cs* spc216 *-o* SOL *-p* topol.top/<br>
4. */grompp_d -f /*/em.mdp *-c* SOL.gro *-p* topol.top *-o* em.tpr/<br>
5. */mdrun_d -s /*/em.tpr *-deffnm* em *-c* tx.g96 *-v*/ //Energy Min<br>
6. /*grompp_d*/ /*-f */nm.mdp /*-c*/ tx.g96 /*-o*/ nm<br>
7. /*mdrun_d*/ /*-s*/ nm -----> A fatal error "Constraints present with Normal Mode Analysis, this combination is not supported"<br>
<br>
</blockquote>
<br>
In adding solvent, these molecules are held rigid by the SETTLE algorithm, which is a type of constraint. As the fatal error tells you, you cannot do this. See below for more comments on em.mdp.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
/*em.mdp*/<div class="im"><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>
</div></blockquote>
<br>
Steepest descents EM with this large of a maximum force is not appropriate for running NM calculations. You need extremely thorough EM, perhaps several rounds of it using either CG or L-BFGS (or both) to a maximal force as low as machine precision will allow.<br>
<br>
-Justin<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
------------------------------<u></u>---------<br>
/*nm.mdp*/<div class="im"><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>
在 2012年3月17日 下午10:46,David van der Spoel <<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>>><u></u>写道:<div class="im">
<br>
<br>
On 2012-03-17 15:34, qiancheng shen wrote:<br>
<br>
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<br>
minimization)<br>
as an input file for generating *.tpr for Normal Mode Analysis.<br>
<br>
<br>
Please read my previous email.<br>
<br>
<br>
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>
integrator = nm<br>
<br>
I appreciate your help.<br>
<br>
Shen<br>
<br>
在 2012年3月17日 下午9:47,David van der Spoel<br>
<<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>><br></div>
<mailto:<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>>><u></u>>__写道:<div class="im">
<br>
<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><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>><div class="im"><br>
<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>
<<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><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>><div class="im">
<br>
<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>
<<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<br>
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><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>><div class="im"><br>
<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>
<<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<br>
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>
<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>><br></div>
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-- 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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</div></blockquote>
<br>
-- <br>
==============================<u></u>==========<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
<br>
==============================<u></u>==========<div class="HOEnZb"><div class="h5"><br>
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