Dear gmx users,<br><br>I am trying to run grompp program to preprocess the input files. input gro file contains coordinates of a stack of hexane molecules (256 molecules). <br><br>
<p><span lang="EN-CA">grompp -f em -c Hexane-stack.gro -p
HexaneModified.top -o Hexane_em -maxwarn 30 >& output.grompp_em</span></p><p><span lang="EN-CA"></span></p><p>
</p><p></p><p><br></p><p>my problem is that output: Hexane_em.tpr contains strange notations:</p><p></p>éxÕ@!`A‰7KÇ?ý"Ðå`A‰@!(r° Äœ@(LÌÌÌÌÍ?û Iº^5@!O\(õ @(LÌÌÌÌÍ?ù n— Oß@! ¾vÈ´9@(LÌÌÌÌÍ?öí‘hr°!@!F§ï ²-@(LÌÌÌÌÍ?ôýó¶E¡Ë@! <br>
<br><br><span lang="EN-CA"> output.grompp_em:</span><br>
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GNU nano 2.0.9 File: output.grompp_em <br>
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Ignoring obsolete mdp entry 'cpp'<br>
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Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#<br>
checking input for internal consistency...<br>
Opening library file /chem_soft/gromacs/share/gromacs/top/ffoplsaa.itp<br>
Opening library file /chem_soft/gromacs/share/gromacs/top/ffoplsaanb.itp<br>
Opening library file /chem_soft/gromacs/share/gromacs/top/ffoplsaabon.itp<br>
Generated 332520 of the 332520 non-bonded parameter combinations<br>
Generating 1-4 interactions: fudge = 0.5<br>
Generated 332520 of the 332520 1-4 parameter combinations<br>
Excluding 3 bonded neighbours molecule type 'HEX'<br>
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NOTE 1 [file HexaneModified.top, line 163]:<br>
System has non-zero total charge: 2.206157e+04<br>
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processing coordinates...<br>
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Warning: atom name 1 in HexaneModified.top and Hexane-stack.gro does not match (1 - C1)<br>Warning: atom name 2 in HexaneModified.top and Hexane-stack.gro does not match (1 - C2)<br>Warning: atom name 3 in HexaneModified.top and Hexane-stack.gro does not match (1 - C3)<br>
Warning: atom name 4 in HexaneModified.top and Hexane-stack.gro does not match (1 - C4)<br>Warning: atom name 5 in HexaneModified.top and Hexane-stack.gro does not match (1 - C5)<br>Warning: atom name 6 in HexaneModified.top and Hexane-stack.gro does not match (1 - C6)<br>
Warning: atom name 7 in HexaneModified.top and Hexane-stack.gro does not match (1 - H1)<br>Warning: atom name 8 in HexaneModified.top and Hexane-stack.gro does not match (1 - H2)<br>Warning: atom name 9 in HexaneModified.top and Hexane-stack.gro does not match (1 - H3)<br>
Warning: atom name 10 in HexaneModified.top and Hexane-stack.gro does not match (1 - H4)<br>Warning: atom name 11 in HexaneModified.top and Hexane-stack.gro does not match (1 - H5)<br>Warning: atom name 12 in HexaneModified.top and Hexane-stack.gro does not match (1 - H6)<br>
Warning: atom name 13 in HexaneModified.top and Hexane-stack.gro does not match (1 - H7)<br>Warning: atom name 14 in HexaneModified.top and Hexane-stack.gro does not match (1 - H8)<br>Warning: atom name 15 in HexaneModified.top and Hexane-stack.gro does not match (1 - H9)<br>
Warning: atom name 16 in HexaneModified.top and Hexane-stack.gro does not match (1 - H10)<br>Warning: atom name 17 in HexaneModified.top and Hexane-stack.gro does not match (1 - H11)<br><br>
WARNING 1 [file HexaneModified.top, line 163]:<br> 5120 non-matching atom names<br> atom names from HexaneModified.top will be used<br> atom names from Hexane-stack.gro will be ignored<br><br><br>double-checking input for internal consistency...<br>
renumbering atomtypes...<br>converting bonded parameters...<br><br>NOTE 2 [file HexaneModified.top, line unknown]:<br> The largest charge group contains 20 atoms.<br> Since atoms only see each other when the centers of geometry of the charge<br>
groups they belong to are within the cut-off distance, too large charge<br> groups can lead to serious cut-off artifacts.<br> For efficiency and accuracy, charge group should consist of a few atoms.<br> For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.<br>
<br>initialising group options...<br>processing index file...<br>Opening library file /chem_soft/gromacs/share/gromacs/top/aminoacids.dat<br><br>
Making dummy/rest group for T-Coupling containing 5120 elements<br>Making dummy/rest group for Acceleration containing 5120 elements<br>Making dummy/rest group for Freeze containing 5120 elements<br>Making dummy/rest group for Energy Mon. containing 5120 elements<br>
Making dummy/rest group for VCM containing 5120 elements<br>Number of degrees of freedom in T-Coupling group rest is 15357.00<br>Making dummy/rest group for User1 containing 5120 elements<br>Making dummy/rest group for User2 containing 5120 elements<br>
Making dummy/rest group for XTC containing 5120 elements<br>Making dummy/rest group for Or. Res. Fit containing 5120 elements<br>Making dummy/rest group for QMMM containing 5120 elements<br>T-Coupling has 1 element(s): rest<br>
Energy Mon. has 1 element(s): rest<br><br>
Checking consistency between energy and charge groups...<br><br>NOTE 3 [file em.mdp, line unknown]:<br> You are using a plain Coulomb cut-off, which might produce artifacts.<br> You might want to consider using PME electrostatics.<br>
<br><br>writing run input file...<br><br>There were 3 notes<br><br>There was 1 warning<br><br>Back Off! I just backed up Hexane_em.tpr to ./#Hexane_em.tpr.1#<br><br>gcq#312: "Move about like a Scientist, lay down, get kissed" (Red Hot Chili Peppars)<br>
<br><br>processing topology...<br>Analysing residue names:<br>There are: 256 OTHER residues<br>There are: 0 PROTEIN residues<br>There are: 0 DNA residues<br>Analysing Other...<br>This run will generate roughly 1 Mb of data<br>
<br><br>*********************************************************************************************************************<br><br><br>em.mdp file I use:<br><br>;title = cpeptide <br>cpp = /lib/cpp<br>
define = -DFLEX_SPC<br>constraints = none<br>integrator = steep<br>dt = 0.002 ; ps !<br>
nsteps = 100<br>nstlist = 10<br>ns_type = grid<br>rlist = 1.0<br>rcoulomb = 1.0<br>rvdw = 1.0<br>;<br>; Energy minimizing stuff<br>
;<br>
emtol = 1000.0<br>emstep = 0.01<br><br><br>****************************topology file:<br><br>;<br>; File 'Hexane.top' was generated<br>; By user: moeed (500)<br>; On host: moeed-desktop<br>
; At date: Thu Apr 8 13:51:19 2010<br>;<br>; This is your include topology file<br>; Generated by x2top<br>;<br>; Include forcefield parameters<br>#include "ffoplsaa.itp"<br><br>[ moleculetype ]<br>; Name nrexcl<br>
HEX 3<br><br>[ atoms ]<br>; nr type resnr residue atom cgnr charge mass typeB chargeB massB<br> 1 opls_157 1 C1 1 -0.18 12.011 ; qtot -0.18<br>
2 opls_158 1 C2 1 -0.12 12.011 ; qtot -0.3<br> 3 opls_158 1 C3 1 -0.12 12.011 ; qtot -0.42<br> 4 opls_158 1 C4 1 -0.12 12.011 ; qtot -0.54<br>
5 opls_158 1 C5 1 -0.12 12.011 ; qtot -0.66<br> 6 opls_157 1 C6 1 -0.18 12.011 ; qtot -0.84<br> 7 opls_140 1 H1 1 0.06 1.008 ; qtot -0.78<br>
8 opls_140 1 H2 1 0.06 1.008 ; qtot -0.72<br> 9 opls_140 1 H3 1 0.06 1.008 ; qtot -0.66<br> 10 opls_140 1 H4 1 0.06 1.008 ; qtot -0.6<br>
11 opls_140 1 H5 1 0.06 1.008 ; qtot -0.54<br> 12 opls_140 1 H6 1 0.06 1.008 ; qtot -0.48<br> 13 opls_140 1 H7 1 0.06 1.008 ; qtot -0.42<br>
14 opls_140 1 H8 1 0.06 1.008 ; qtot -0.36<br> 15 opls_140 1 H9 1 0.06 1.008 ; qtot -0.3<br> 16 opls_140 1 H10 1 0.06 1.008 ; qtot -0.24<br>
17 opls_140 1 H11 1 0.06 1.008 ; qtot -0.18<br> 18 opls_140 1 H12 1 0.06 1.008 ; qtot -0.12<br> 19 opls_140 1 H13 1 0.06 1.008 ; qtot -0.06<br>
20 opls_140 1 H14 1 0.06 1.008 ; qtot 0<br><br>[ bonds ]<br>; ai aj funct c0 c1 c2 c3<br> 1 2 1 1.530000e-01 4.000000e+05 1.530000e-01 4.000000e+05 <br>
1 18 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 1 19 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 1 20 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
2 3 1 1.530000e-01 4.000000e+05 1.530000e-01 4.000000e+05 <br> 2 16 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 2 17 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
3 4 1 1.540000e-01 4.000000e+05 1.540000e-01 4.000000e+05 <br> 3 14 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 3 15 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
4 5 1 1.530000e-01 4.000000e+05 1.530000e-01 4.000000e+05 <br> 4 12 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 4 13 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
5 6 1 1.530000e-01 4.000000e+05 1.530000e-01 4.000000e+05 <br> 5 10 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 5 11 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
6 7 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 6 8 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br> 6 9 1 1.090000e-01 4.000000e+05 1.090000e-01 4.000000e+05 <br>
<br>[ pairs ]<br>; ai aj funct c0 c1 c2 c3<br> 1 4 1 <br> 1 14 1 <br> 1 15 1 <br> 2 5 1 <br> 2 12 1 <br> 2 13 1 <br>
3 6 1 <br> 3 10 1 <br> 3 11 1 <br> 3 18 1 <br> 3 19 1 <br> 3 20 1 <br> 4 7 1 <br> 4 8 1 <br> 4 9 1 <br> 4 16 1 <br>
4 17 1 <br>
5 14 1 <br> 5 15 1 <br> 6 12 1 <br> 6 13 1 <br> 7 10 1 <br> 7 11 1 <br> 8 10 1 <br> 8 11 1 <br> 9 10 1 <br> 9 11 1 <br>
10 12 1 <br>
10 13 1 <br> 11 12 1 <br> 11 13 1 <br> 12 14 1 <br> 12 15 1 <br> 13 14 1 <br> 13 15 1 <br> 14 16 1 <br> 14 17 1 <br> 15 16 1 <br>
15 17 1 <br>
16 18 1 <br> 16 19 1 <br> 16 20 1 <br> 17 18 1 <br> 17 19 1 <br> 17 20 1 <br><br>[ angles ]<br>; ai aj ak funct c0 c1 c2 c3<br>
2 1 18 1 1.120000e+02 4.000000e+02 1.120000e+02 4.000000e+02 <br> 2 1 19 1 1.110000e+02 4.000000e+02 1.110000e+02 4.000000e+02 <br> 2 1 20 1 1.110000e+02 4.000000e+02 1.110000e+02 4.000000e+02 <br>
18 1 19 1 1.070000e+02 4.000000e+02 1.070000e+02 4.000000e+02 <br> 18 1 20 1 1.070000e+02 4.000000e+02 1.070000e+02 4.000000e+02 <br> 19 1 20 1 1.080000e+02 4.000000e+02 1.080000e+02 4.000000e+02 <br>
1 2 3 1 1.130000e+02 4.000000e+02 1.130000e+02 4.000000e+02 <br> 1 2 16 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 1 2 17 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br>
3 2 16 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 3 2 17 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 16 2 17 1 1.060000e+02 4.000000e+02 1.060000e+02 4.000000e+02 <br>
2 3 4 1 1.130000e+02 4.000000e+02 1.130000e+02 4.000000e+02 <br> 2 3 14 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 2 3 15 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br>
4 3 14 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 4 3 15 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 14 3 15 1 1.060000e+02 4.000000e+02 1.060000e+02 4.000000e+02 <br>
3 4 5 1 1.130000e+02 4.000000e+02 1.130000e+02 4.000000e+02 <br> 3 4 12 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 3 4 13 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br>
5 4 12 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 5 4 13 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 12 4 13 1 1.060000e+02 4.000000e+02 1.060000e+02 4.000000e+02 <br>
4 5 6 1 1.130000e+02 4.000000e+02 1.130000e+02 4.000000e+02 <br> 4 5 10 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br> 4 5 11 1 1.100000e+02 4.000000e+02 1.100000e+02 4.000000e+02 <br>
6 5 10 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 6 5 11 1 1.090000e+02 4.000000e+02 1.090000e+02 4.000000e+02 <br> 10 5 11 1 1.060000e+02 4.000000e+02 1.060000e+02 4.000000e+02 <br>
5 6 7 1 1.110000e+02 4.000000e+02 1.110000e+02 4.000000e+02 <br> 5 6 8 1 1.110000e+02 4.000000e+02 1.110000e+02 4.000000e+02 <br> 5 6 9 1 1.120000e+02 4.000000e+02 1.120000e+02 4.000000e+02 <br>
7 6 8 1 1.080000e+02 4.000000e+02 1.080000e+02 4.000000e+02 <br> 7 6 9 1 1.070000e+02 4.000000e+02 1.070000e+02 4.000000e+02 <br> 8 6 9 1 1.070000e+02 4.000000e+02 1.070000e+02 4.000000e+02 <br>
<br>[ dihedrals ]<br>; ai aj ak al funct c0 c1 c2 c3 c4 c5<br> 18 1 2 3 3 3.600000e+02 5.000000e+00 3.000000e+00 3.600000e+02 5.000000e+00 3.000000e+00 <br>
1 2 3 4 3 3.600000e+02 5.000000e+00 3.000000e+00 3.600000e+02 5.000000e+00 3.000000e+00 <br> 2 3 4 5 3 3.600000e+02 5.000000e+00 3.000000e+00 3.600000e+02 5.000000e+00 3.000000e+00 <br>
3 4 5 6 3 3.600000e+02 5.000000e+00 3.000000e+00 3.600000e+02 5.000000e+00 3.000000e+00 <br> 4 5 6 7 3 3.600000e+02 5.000000e+00 3.000000e+00 3.600000e+02 5.000000e+00 3.000000e+00 <br>
<br>[ system ]<br>; Name<br>HEX<br><br>[ molecules ]<br>; Compound #mols<br>HEX 256<br><br><br>**************************the first molecule in gro file:(there are 256)<br><br>Go Rough, Oppose Many Angry Chinese Serial killers<br>
5120<br> 1 C1 1 1.821 1.479 1.500 0.0000 0.0000 0.0000<br> 1 C2 2 1.688 1.555 1.500 0.0000 0.0000 0.0000<br> 1 C3 3 1.567 1.462 1.500 0.0000 0.0000 0.0000<br>
1 C4 4 1.433 1.538 1.500 0.0000 0.0000 0.0000<br> 1 C5 5 1.312 1.445 1.500 0.0000 0.0000 0.0000<br> 1 C6 6 1.179 1.521 1.500 0.0000 0.0000 0.0000<br> 1 H1 7 1.170 1.584 1.412 0.0000 0.0000 0.0000<br>
1 H2 8 1.170 1.584 1.588 0.0000 0.0000 0.0000<br> 1 H3 9 1.094 1.453 1.500 0.0000 0.0000 0.0000<br> 1 H4 10 1.316 1.380 1.587 0.0000 0.0000 0.0000<br> 1 H5 11 1.316 1.380 1.413 0.0000 0.0000 0.0000<br>
1 H6 12 1.429 1.603 1.587 0.0000 0.0000 0.0000<br> 1 H7 13 1.429 1.603 1.413 0.0000 0.0000 0.0000<br> 1 H8 14 1.571 1.397 1.587 0.0000 0.0000 0.0000<br> 1 H9 15 1.571 1.397 1.413 0.0000 0.0000 0.0000<br>
1 H10 16 1.684 1.620 1.587 0.0000 0.0000 0.0000<br> 1 H11 17 1.684 1.620 1.413 0.0000 0.0000 0.0000<br> 1 H12 18 1.906 1.547 1.500 0.0000 0.0000 0.0000<br> 1 H13 19 1.830 1.416 1.412 0.0000 0.0000 0.0000<br>
1 H14 20 1.830 1.416 1.588 0.0000 0.0000 0.0000<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>
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