<br clear="all">Dear gmx-users and dear Spoel,<br>
<br>
I'm some time without to use the gromacs. Well, I did a system here
with polymer molecules, in which I insert force field paramters in the
opls files.<br>
<br>
My topology file is:<br>
<br>
; The force field files to be included<br>
#include "ffoplsaa.itp"<br>
#include "ffoplsaa_peo_bon.itp"<br>
#include "ffoplsaa_peo_nb.itp"<br>
<br>
; Include other molecules here (topology)<br>
; eg. BMIM + PF6<br>
#include "peo.itp"<br>
#include "bmim.itp"<br>
#include "pf6.itp"<br>
<br>
[system]<br>
<br>
PEO in ionic liquid<br>
<br>
[molecules]<br>
;molecule name nr.<br>
PEO 30<br>
BMIM 100<br>
PF6 100<br>
<br>
The peo.itp, bmim.itp and pf6.itp files are well defined, such as
gromacs guide. When I tried run the grompp program, it was shown the
following message:<br>
<br>
<br>
creating statusfile for 1 node...<br>
<br>
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.6#<br>
checking input for internal consistency...<br>
calling /lib/cpp...<br>
Tried to execute: '/lib/cpp -I/usr/local/share/gromacs/top peo.top > gromppC93iHn'<br>
The '/lib/cpp' command is defined in the .mdp file<br>
processing topology...<br>
Cleaning up temporary file gromppC93iHn<br>
Fatal error: Invalid order for directive bondtypes, file ""/usr/local/share/gromacs/top/ffoplsaa_peo_bon.itp"", line 4<br>
<br>
##########################<br>
<br>
I check this *.itp file and I didn't see nothing ... I don't get solve the problem. <br>
What should I do, please ?!<br>
<br>
<br>
ABOUT S(q) using g_rdf I read a message about this here, but it not had
the answer about *.tps !!!! What is this file format and how can I do
this analysis in gromacs ?!?!<br>
<br>
Well, very veyy thanks !!<br>
<br>
Cheers,<br>
<br>
Luciano<br>
<br>
<br>-- <br>### Luciano Tavares da Costa ###<br>## MSc. Eng. Químico<br>## 100 % Linux<br>#############################