<DIV>Hi,GMX group and other users:<BR>I am a gromacs(version 3.3) user. I want to do carbon nanotube(CNT) MD.<BR>Months ago, when I ran grompp, she told me that something was wrong.<BR>(see <A href="http://www.gromacs.org/pipermail/gmx-users/2006-April/021092.html">http://www.gromacs.org/pipermail/gmx-users/2006-April/021092.html</A>)<BR>After i got suggestions from GMX group and other users (really thank Bob <BR>who has given me some importent advices!) and checked almost <BR>all of the "Mailing lists" about CNT, i began other ways to generate <BR>my files (.gro .top and so on).</DIV>
<DIV>This morning i got the results of my working----ERRORS!<BR>So I type this for help AGAIN.<BR>I will tell what I have done in details, may anyone could give me a hand.</DIV>
<DIV> </DIV>
<DIV><What i have?> <BR>a "cnt.pdb" and a "cnt.gro" which i write by myself on the base of "cnt.pdb"</DIV>
<DIV> </DIV>
<DIV><What i need?><BR>A stable structure ----"cnt.top"</DIV>
<DIV> </DIV>
<DIV><What i have tried?><BR>(A) PRODRG (B) WRITE "cnt.top" MANUALLY <C> x2top</DIV>
<DIV> </DIV>
<DIV>(A) PRODRG<BR>when i input my cnt.pdb, it told me something like "the atoms C are not in same plane".<BR>so i gave it up.</DIV>
<DIV><BR>(B) WRITE "cnt.top" MANUALLY <BR>After checked most of the "Mailing lists" about CNT, i began my work as follows:<BR>a. write cntbon.itp for c-c bond forcefield of the CNT<BR>b. write cntnb.itp for nonbond forcefield of the CNT<BR>c. write cnt.itp for the CNT molecule structure<BR>d. include files in a. b. c. into "cnt.top"</DIV>
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<DIV>Am i on the right way? if so, i will show how the files look like,<BR>=========================================================================</DIV>
<DIV> </DIV>
<DIV>*****a. the cntbon.itp<BR>------------------------------------------------<BR>[ bondtypes ]<BR> ; i j func b0 D bata<BR> C C 3 0.14200 478900 21.867</DIV>
<DIV>[ angletypes ]<BR> ; i j k func th0 cth<BR> C C C 1 120.000 418.400</DIV>
<DIV>[ dihedraltypes ]<BR> ; j k func phi0 cp mult<BR> C C 1 180.000 12.060 2</DIV>
<DIV>------------------------------------------------</DIV>
<DIV> </DIV>
<DIV>*****b. the cntnb.itp<BR>------------------------------------------------<BR>[ atomtypes ]<BR>;name mass charge ptype c6 c12<BR> C 12.01100 0.000 A 0.57353E-02 0.18707E-05</DIV>
<DIV>[ nonbond_params ]<BR> ; i j func c6 c12<BR> C C 1 0.57353E-02 0.18707E-05</DIV>
<DIV>[ pairtypes ]<BR> ; i j func cs6 cs12<BR> C C 1 0.57353E-02 0.18707E-05<BR>------------------------------------------------</DIV>
<DIV> </DIV>
<DIV>*****c. cnt.itp<BR>===========================<BR> [ moleculetype ]<BR>; molname nrexcl<BR>CNT 4</DIV>
<DIV>[ atoms ]<BR>; nr type resnr residue atom cgnr charge mass<BR> 1 C 1 CNT C1 0 0 12 <BR> 2 C 1 CNT C2 1 0 12 <BR>...<BR> 59 C 1 CNT C59 58 0 12 <BR> 60 C 1 CNT C60 59 0 12 </DIV>
<DIV>[ bonds ]<BR>; ai aj funct b0 D bata<BR> 1 2 3 0.142 478900 21.867<BR> 1 20 3 0.142 478900 21.867<BR> 2 11 3 0.142 478900 21.867<BR>.<BR>.<BR>[ pairs ]<BR>; ai aj funct c6 12<BR> 1 10 1 0 0<BR> 2 3 1 0 0<BR> 4 5 1 0 0<BR>.<BR>.<BR>[ angles ]<BR>; ai aj ak funct th0 cth<BR> 1 2 11 1 118.35 418.4<BR> 3 4 13 1 118.35 418.4<BR> 1 20 29 1 120 418.4<BR> 3 12 21 1 120 418.4<BR>.<BR>.<BR>[ dihedrals ]<BR>; ai aj ak al funct <BR> 1 20 19 10 1<BR> 2 11 12 3 1<BR> 4 13 14 5 1<BR> 6 15 16 7 1<BR>.<BR>.<BR>.</DIV>
<DIV>===========================</DIV>
<DIV> </DIV>
<DIV>*****d. cnt.top<BR>--------------------------------------------------<BR>#include "ffgmx.itp"<BR>#include "cntbon.itp"<BR>#include "cntnb.itp"<BR>#include "cnt.itp"</DIV>
<DIV>[ system ]<BR>;Name<BR>cnt-with-5-by-5</DIV>
<DIV>[ molecules ]<BR>;Molecule name Number of molecules<BR>CNT 1</DIV>
<DIV>----------------------------------------------------</DIV>
<DIV> </DIV>
<DIV>******e. The cnt.gro<BR>===================================<BR> "These are the 005005060 single walled carbon nanotube's xyz by jacky" (jacky allon)<BR>60<BR>1CNT C1 1 0.3390 0.0000 0.0000 1 0<BR>..<BR>1CNT C10 10 0.2268 -0.2519 0.0000 1 0<BR>1CNT C11 11 0.2743 0.1993 0.1230 1 0<BR>..<BR>1CNT C20 20 0.3316 -0.0705 0.1230 1 0<BR>1CNT C21 21 0.1048 0.3224 0.2460 1 0<BR>..<BR>1CNT C30 30 0.3097 0.1379 0.2460 1 0<BR>1CNT C31 31 -0.1048 0.3224 0.3689 1 0<BR>..<BR>1CNT C40 40 0.1695 0.2936 0.3689 1 0<BR>1CNT C41 41 -0.2743 0.1993 0.4919 1 0<BR>..<BR>1CNT C50 50 -0.0354 0.3371 0.4919 1 0<BR>1CNT C51 51 -0.3390 0.0000 0.6149 1 0<BR>..<BR>1CNT C60 60 -0.2268 0.2519 0.6149 1 0<BR>2.4596 2.4596 2.4596<BR>===================================</DIV>
<DIV> </DIV>
<DIV>******f. The em.mdp<BR>===================================<BR>;<BR>; Input file<BR>;<BR>cpp = /usr/bin/cpp<BR>define = -DFLEX_SPC<BR>integrator = steep<BR>constraints = none<BR>integrator = steep<BR>nsteps = 1000<BR>;<BR>; Energy minimizing stuff<BR>;<BR>emtol = 2000<BR>emstep = 0.01</DIV>
<DIV>nstcomm = 1<BR>ns_type = grid<BR>rlist = 1.0<BR>rcoulomb = 1.0<BR>rvdw = 1.0<BR>Tcoupl = no<BR>Pcoupl = no<BR>gen_vel = no</DIV>
<DIV>=============================================================================</DIV>
<DIV> </DIV>
<DIV>e. Run the grompp for EM<BR>[root@localhost cnt0621]# grompp -f em.mdp -c cnt.gro -p cnt.top -o<BR>.<BR>. <BR>creating statusfile for 1 node...<BR>' for variable integrator, using 'md'<BR>Next time use one of: 'md' 'steep' 'cg' 'bd' 'sd' 'nm' 'l-bfgs' 'tpi'<BR>' for variable ns-type, using 'Grid'<BR>Next time use one of: 'Grid' 'Simple'<BR>' for variable tcoupl, using 'No'<BR>Next time use one of: 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen' 'Andersen-<BR>interval'<BR>' for variable Pcoupl, using 'No'<BR>Next time use one of: 'No' 'Berendsen' 'Parrinello-Rahman' 'Isotropic'<BR>' for variable gen-vel, using 'no'<BR>Next time use one of: 'no' 'yes'<BR>' for variable constraints, using 'none'<BR>Next time use one of: 'none' 'h-bonds' 'all-bonds' 'h-angles' 'all-angles'<BR> <BR>Back Off! I just backed up mdout.mdp to ./#mdout.mdp.2#<BR>WARNING 1 [file em.mdp, line unknown]:<BR> Unknown left-hand 'integrator' in parameter file<BR> <BR>checking input for internal consistency...<BR>...ling /usr/bin/cpp<BR>: 没有那个文件或目录/cpp (No that file or directory /cpp)<BR>cpp exit code: 32512<BR> 5x-60.top > gromppUhFDce' -DFLEX_SPC<BR>' command is defined in the .mdp file<BR>processing topology...<BR>processing coordinates...<BR>-------------------------------------------------------<BR>Program grompp, VERSION 3.3<BR>Source code file: grompp.c, line: 427<BR> <BR>Fatal error:<BR>number of coordinates in coordinate file (5x-60.gro, 60)<BR> does not match topology (5x-60.top, 0)<BR>-------------------------------------------------------<BR> <BR>"Fly to the Court of England and Unfold" (Macbeth, Act 3, Scene 6, William Shake<BR>speare)<BR>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> <BR>>There are two points i cannot understand: <BR>>1st, when i did not mention"integrator=steep", grompp told me "using 'md'". <BR>> why she still showed me the same message when i add "ntegrator=steep"?<BR>>(someone said this may be because grompp did not recognize some format of .mdp file. What's that?)<BR>>2nd,Fatal error:<BR>> number of coordinates in coordinate file (5x-60.gro, 60)<BR>> does not match topology (5x-60.top, 0)<BR>> How could i make some changes to fix this ERROR? i am completely confused here.<BR>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>></DIV>
<DIV> </DIV>
<DIV><C> x2top</DIV>
<DIV>i also tried x2top to generate the .top file. But when i tried x2top: <BR>[root@localhost cnt0621]# x2top -f cnt.gro -o cnt.top -pbc<BR>.<BR>.<BR> choose 7: [DEPRECATED] Gromacs force field (see manual)<BR>.<BR>Looking whether force field file ffgmx.rtp exists<BR>Opening library file /usr/share/gromacs/top/ffgmx.rtp<BR>Generating bonds from distances...<BR>Opening library file /usr/share/gromacs/top/ffgmx.atp<BR>There are 53 type to mass translations<BR>atom 60<BR>Opening library file /usr/share/gromacs/top/ffgmx.n2t<BR>There are 23 name to type translations<BR>-------------------------------------------------------<BR>Program x2top, VERSION 3.3<BR>Source code file: x2top.c, line: 239<BR> <BR>Fatal error:<BR>No forcefield type for atom 1 (1) with 1 bonds<BR>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>><BR>>upto this error, i changed the unit of the cnt.gro from nm to Angstrom (should? should not?)<BR>>so that the file looks like<BR>>------------------------------------------------------<BR>> "These are the 005005060 single walled carbon nanotube's xyz by jacky" (jacky allon)<BR>>60<BR>>1CNT C1 1 3.390 0.0000 0.0000 1 0<BR>>..<BR>>1CNT C10 10 2.268 -2.519 0.0000 1 0<BR>>1CNT C11 11 2.743 1.993 1.230 1 0<BR>>.<BR>>.<BR>>------------------------------------------------------<BR>><BR>>then x2top gave another error as:<BR>>....<BR>>....<BR>>Looking whether force field file ffgmx.rtp exists<BR>>Opening library file /usr/share/gromacs/top/ffgmx.rtp<BR>>-------------------------------------------------------<BR>>Program x2top, VERSION 3.3<BR>>Source code file: confio.c, line: 709<BR>> <BR>>Fatal error:<BR>>Invalid line in cnt.gro for atom 1:<BR>>1CNT C2 2 3.097 1.379 0.000<BR>>-------------------------------------------------------<BR>><BR>>So, what's that? A format error again or something else? How should i do to fix that?<BR>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>></DIV>
<DIV>That's all, i have tried 3 ways, and got more errors!<BR>Can any one help me over these?!<BR>Thanking you!</DIV>
<DIV>Jacky Allon<BR>jackyxh at 163.com<BR></DIV>
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<DIV> </DIV><SPAN >--<BR>If you send me one, I will always Re you three, friendship, help or anything else except emails and money:) ——Jacky Allon</SPAN><br><!-- footer --><br><br><br><br><br><div style="border-bottom:1px solid #999"></div><br>
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