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<P><FONT SIZE=2>Fellow gmx users,<BR>
<BR>
I made a tolopgy file for TFE in water by "hand" for the OPLSAA/L force field to be used in a simulation containing a mixed solvent. I made a similar TFE.itp file and included it in the mixed solvent topology file. when I ran grompp before equilibrating the system I received an error message that read:<BR>
<BR>
-------------------------------------------------------<BR>
Program grompp, VERSION 3.3.1<BR>
Source code file: grompp.c, line: 448<BR>
<BR>
Fatal error:<BR>
number of coordinates in coordinate file (tfe.gro, 9)<BR>
does not match topology (tfe_mike.top, 0)<BR>
-------------------------------------------------------<BR>
<BR>
Do you know why my topology file contains zero coordinates? My topology file is pasted below:<BR>
<BR>
#include "ffoplsaa.itp"<BR>
<BR>
[ moleculetype ]<BR>
; Name nrexcl<BR>
TFE 3<BR>
<BR>
[ atoms ]<BR>
; nr type resnr residue atom cgnr charge<BR>
1 opls_161 1 TFE C1 1 0.797<BR>
2 opls_164 1 TFE F2 1 -0.285<BR>
3 opls_164 1 TFE F3 1 -0.280<BR>
4 opls_164 1 TFE F4 1 -0.278<BR>
5 opls_160 1 TFE C5 2 -0.033<BR>
6 opls_162 1 TFE O6 3 -0.479<BR>
7 opls_163 1 TFE H7 3 0.292<BR>
8 opls_165 1 TFE H8 2 0.133<BR>
9 opls_165 1 TFE H9 2 0.132<BR>
<BR>
[ bonds ]<BR>
; ai aj funct c0 c1<BR>
1 2 1 0.13570 351456.0 <BR>
1 3 1 0.13570 351456.0 <BR>
1 4 1 0.13570 351456.0 <BR>
1 5 1 0.15100 292880.0<BR>
5 6 1 0.13640 376560.0<BR>
6 7 1 0.09450 462750.4<BR>
5 8 1 0.10900 284512.0<BR>
5 9 1 0.10900 284512.0<BR>
<BR>
[ pairs ]<BR>
<BR>
<BR>
[ angles ]<BR>
; ai aj ak funct c0 c1<BR>
2 1 5 1 109.5 418.4 <BR>
3 1 5 1 109.5 418.4<BR>
4 1 5 1 109.5 418.4<BR>
1 5 8 1 110.7 313.8<BR>
1 5 6 1 109.5 418.4<BR>
1 5 9 1 110.7 313.8<BR>
5 6 7 1 108.5 460.24 <BR>
8 5 9 1 107.8 276.144<BR>
<BR>
[ dihedrals ]<BR>
; ai aj ak al funct c0 c1 c2 c3 c4 c5 <BR>
2 1 5 6 3 1.12968 3.38904 0.00000 -4.51872 0.0000 0.0000 <BR>
3 1 5 6 3 1.12968 3.38904 0.00000 -4.51872 0.0000 0.0000<BR>
4 1 5 6 3 1.12968 3.38904 0.00000 -4.51872 0.0000 0.0000<BR>
1 5 6 7 3 0.26778 -9.36798 9.10020 0.00000 0.0000 0.0000 <BR>
2 1 5 8 3 0.65689 1.97066 0.00000 -2.62755 0.0000 0.0000<BR>
3 1 5 8 3 0.65689 1.97066 0.00000 -2.62755 0.0000 0.0000<BR>
4 1 5 8 3 0.65689 0.97066 0.00000 -2.62755 0.0000 0.0000<BR>
2 1 5 9 3 0.65689 0.97066 0.00000 -2.62755 0.0000 0.0000<BR>
3 1 5 9 3 0.65689 0.97066 0.00000 -2.62755 0.0000 0.0000<BR>
4 1 5 9 3 0.65689 0.97066 0.00000 -2.62755 0.0000 0.0000<BR>
<BR>
[ dihedrals ]<BR>
<BR>
; Include Position restraint file<BR>
#ifdef POSRES<BR>
#include "posre.itp"<BR>
#endif<BR>
<BR>
; Include water topology<BR>
#include "tip4p.itp"<BR>
<BR>
#ifdef POSRES_WATER<BR>
; Position restraint for each water oxygen<BR>
[ position_restraints ]<BR>
; i funct fcx fcy fcz<BR>
1 1 1000 1000 1000 <BR>
<BR>
; Include generic topology for ions<BR>
#include "ions.itp"<BR>
<BR>
#include "tfe_mike.itp"<BR>
<BR>
[ system ]<BR>
30% TFE in water<BR>
<BR>
[ molecules ]<BR>
; Compound #mols<BR>
TFE 14<BR>
SOL 128<BR>
<BR>
<BR>
<BR>
Thanks in advance for your assistance,<BR>
<BR>
Michael Owen</FONT>
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