<DIV>Hi,GMX group and other users:<BR>I am a new user of gromacs(version 3.3). I want to do carbon nanotube MD.<BR>When I run grompp, she told me that something must be wrong.<BR>I am still very confused though I checked many of the "Mailing lists". So I type this for help.<BR>I will tell what I have done in details, may anyone could give me a suggestion.<BR>----------------------<BR>1. Creat a "005.pdb" like this (though I don't know if the first 2 lines are necessary):<BR>----------------------------<BR>CRYST1 15 15 85 90.00 90.00 90.00 P 1 1<BR>MODEL 1<BR>HETATM 1 C1 UNK 1 3.390 0.000 0.000 1.00 0.00<BR>HETATM 2 C10 UNK 1 2.268 -2.519 0.000 1.00 0.00<BR>HETATM 3 0C10 UNK 1 0.354 -3.371 11.068 1.00 0.00<BR>HETATM 4 1C10 UNK 1 3.390 0.000 12.298 1.00 0.00<BR>HETATM 5 2C10 UNK 1 3.097 1.379 12.298 1.00 0.00<BR>HETATM 6 3C10 UNK 1 1.048 3.224 12.298 1.00 0.00<BR>HETATM 7 4C10 UNK 1 -0.354 3.371 12.298 1.00 0.00<BR>HETATM 8 5C10 UNK 1 -2.743 1.993 12.298 1.00 0.00<BR>HETATM 9 6C10 UNK 1 -3.316 0.705 12.298 1.00 0.00<BR>HETATM 10 7C10 UNK 1 -2.743 -1.993 12.298 1.00 0.00<BR>HETATM 11 8C10 UNK 1 -1.695 -2.936 12.298 1.00 0.00<BR>HETATM 12 9C10 UNK 1 1.048 -3.224 12.298 1.00 0.00<BR>HETATM 13 C11 UNK 1 2.743 1.993 1.230 1.00 0.00<BR>HETATM 14 0C11 UNK 1 2.268 -2.519 12.298 1.00 0.00<BR>.<BR>.</DIV>
<DIV>HETATM 699 C98 UNK 1 -3.097 -1.379 11.068 1.00 0.00<BR>HETATM 700 C99 UNK 1 -1.048 -3.224 11.068 1.00 0.00<BR>.<BR>.<BR>CONECT 700 3 691 11<BR>END<BR>---------------------------<BR>2. run >x2top -f 005.pdb -o 005.top -r cnt.rtp<BR>But x2top did not creat a .rtp. I do not know what's the matter.<BR>005.top is like this:<BR>---------------------------------<BR>; This is your include topology file<BR>; Generated by x2top<BR>;<BR>; Include forcefield parameters<BR>#include "ffgmx.itp"</DIV>
<DIV>[ moleculetype ]<BR>; Name nrexcl<BR>ICE 3</DIV>
<DIV>[ atoms ]<BR>; nr type resnr residue atom cgnr charge mass typeB chargeB massB<BR> 1 C3 1 UNK C1 0 0 12 C3 0 0 ; qtot 0<BR> 2 C3 1 UNK C10 1 0 12 C3 0 0 ; qtot 0<BR> 3 C 1 UNK C100 2 0 12 C 0 0 ; qtot 0<BR> 4 C 1 UNK C101 3 0 12 C 0 0 ; qtot 0<BR> 5 C 1 UNK C102 4 0 12 C 0 0 ; qtot 0<BR> 6 C 1 UNK C103 5 0 12 C 0 0 ; qtot 0<BR> 7 C 1 UNK C104 6 0 12 C 0 0 ; qtot 0<BR> 8 C 1 UNK C105 7 0 12 C 0 0 ; qtot 0<BR> 9 C 1 UNK C106 8 0 12 C 0 0 ; qtot 0<BR> .<BR> .<BR> .<BR> <BR> 699 C 1 UNK C98 698 0 12 C 0 0 ; qtot 0<BR> 700 C 1 UNK C99 699 0 12 C 0 0 ; qtot 0</DIV>
<DIV>[ bonds ]<BR>; ai aj funct c0 c1 c2 c3<BR> 1 112 1 <BR> 1 113 1 <BR>.<BR>.<BR> 696 697 1 <BR> 698 699 1 </DIV>
<DIV>[ pairs ]<BR>; ai aj funct c0 c1 c2 c3<BR> 1 2 1 <BR>.<BR>.<BR> 697 698 1 <BR> 699 700 1 </DIV>
<DIV>[ angles ]<BR>; ai aj ak funct c0 c1 c2 c3<BR> 112 1 113 1 <BR>.<BR>.<BR> 3 700 11 1 <BR> 3 700 691 1 <BR> 11 700 691 1 </DIV>
<DIV>[ dihedrals ]<BR>; ai aj ak al funct c0 c1 c2 c3 c4 c5<BR> 113 1 112 13 1 <BR>.<BR>.<BR>.<BR> 7 696 697 8 1 <BR> 9 698 699 10 1 </DIV>
<DIV>[ system ]<BR>; Name<BR>ICE</DIV>
<DIV>[ molecules ]<BR>; Compound #mols<BR>ICE 1<BR>---------------------------------------------------<BR>3. I also write a 005.gro file myself by changing the .pdb file. It's like this:<BR>-------------<BR>CNT005005_35!<BR>700<BR>1UNK C1 1 0.339 0 0<BR>1UNK C10 2 0.2268 -0.2519 0<BR>1UNK 0C10 3 0.0354 -0.3371 1.1068<BR>.<BR>.<BR>.<BR>1UNK C98 699 -0.3097 -0.1379 1.1068<BR>1UNK C99 700 -0.1048 -0.3224 1.1068<BR>15 15 85<BR>-------------<BR>4. Made a grompp.mdp file by changing a Gromacs tutor "nmr1.mdp"<BR>--------------<BR>5.run >grompp -f grompp.mdp -c 005.pdb -p 005.top -o topol<BR>---------------- <BR>6 grompp tells the error:<BR>-------------<BR>creating statusfile for 1 node...<BR>WARNING 1 [file grompp.mdp, line unknown]:<BR> Unknown left-hand 'bd-temp' in parameter file</DIV>
<DIV>WARNING 2 [file grompp.mdp, line unknown]:<BR> Unknown left-hand 'zero-temp_time' in parameter file</DIV>
<DIV>checking input for internal consistency...<BR>calling /usr/bin/cpp...<BR>cpp: too many input files<BR>cpp exit code: 256<BR> -I/usr/share/gromacs/top out.top > grompp4YaaUM'<BR>The '/usr/bin/cpp' 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</DIV>
<DIV>Fatal error:<BR>number of coordinates in coordinate file (005005_35_2.pdb, 700)<BR> does not match topology (out.top, 0)<BR>==========================================================================<BR>>grompp -f grompp.mdp -c 005.gro -p 005.top -o topol<BR>shows the similar error message!<BR>--------------------------------------------<BR>What I have done is not valid, or where should I make a change?<BR>(I think something must be wrong with the .top (not with cpp), but what is that? )<BR>I have read hundreds of posts here, but still no idea with the "error"<BR>can any one help me over this issue.</DIV>
<DIV>Thanking you</DIV>
<DIV>Jacky Allon<BR><A href="mailto:jackyxh@163.com">jackyxh@163.com</A></DIV>
<DIV> </DIV>
<DIV><BR> </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>
        <font color="black" style="font-size:14.8px">你 知 道 中 国 每 年 耗 费 多 少 一 次 性 筷 子 吗 ?</font>
        <br>
         <font style="font-size:13px;line-height:160%;color:blue">450亿双!相当于170万立方米的木材,大约需要砍伐2500万棵大树!</font> <a href="http://www.126.com/" target="_blank" style="font-size:13px;line-height:160%;color:blue"><网易邮箱公益宣传>
</a>